Rotational, vibrational and rovibrational partition function computed in the present work for isofulminic acid (HONC) up to T=500 K using a 1 K interval T(K) Qrot Qvib Qrv 1 2.282642 1.000000 2.282642 2 4.172429 1.000000 4.172429 3 6.076995 1.000000 6.076995 4 7.992606 1.000000 7.992606 5 9.941600 1.000000 9.941600 6 11.961334 1.000000 11.961334 7 14.090232 1.000000 14.090232 8 16.358679 1.000000 16.358679 9 18.786434 1.000000 18.786434 10 21.383704 1.000000 21.383704 11 24.153426 1.000000 24.153426 12 27.093574 1.000000 27.093574 13 30.199050 1.000000 30.199050 14 33.463078 1.000000 33.463078 15 36.878175 1.000000 36.878175 16 40.436776 1.000000 40.436776 17 44.131621 1.000000 44.131621 18 47.955956 1.000000 47.955956 19 51.903637 1.000000 51.903637 20 55.969145 1.000000 55.969145 21 60.147563 1.000000 60.147564 22 64.434533 1.000000 64.434534 23 68.826195 1.000000 68.826197 24 73.319126 1.000000 73.319132 25 77.910286 1.000000 77.910298 26 82.596956 1.000000 82.596981 27 87.376700 1.000001 87.376746 28 92.247316 1.000001 92.247397 29 97.206803 1.000001 97.206943 30 102.253332 1.000002 102.253564 31 107.385220 1.000003 107.385593 32 112.600906 1.000005 112.601493 33 117.898941 1.000008 117.899838 34 123.277966 1.000011 123.279307 35 128.736706 1.000015 128.738666 36 134.273953 1.000021 134.276765 37 139.888567 1.000028 139.892529 38 145.579462 1.000038 145.584950 39 151.345603 1.000049 151.353090 40 157.186001 1.000064 157.196069 41 163.099709 1.000082 163.113068 42 169.085817 1.000104 169.103327 43 175.143452 1.000130 175.166139 44 181.271772 1.000160 181.300850 45 187.469966 1.000197 187.506863 46 193.737252 1.000239 193.783629 47 200.072874 1.000289 200.130651 48 206.476099 1.000346 206.547482 49 212.946221 1.000411 213.033723 50 219.482554 1.000485 219.589025 51 226.084431 1.000569 226.213083 52 232.751209 1.000664 232.905642 53 239.482262 1.000769 239.666489 54 246.276980 1.000887 246.495459 55 253.134772 1.001018 253.392428 56 260.055064 1.001162 260.357314 57 267.037295 1.001321 267.390079 58 274.080922 1.001495 274.490723 59 281.185413 1.001685 281.659286 60 288.350251 1.001892 288.895846 61 295.574932 1.002117 296.200518 62 302.858965 1.002359 303.573452 63 310.201870 1.002621 311.014834 64 317.603177 1.002902 318.524882 65 325.062431 1.003204 326.103847 66 332.579185 1.003526 333.752009 67 340.153001 1.003871 341.469679 68 347.783453 1.004238 349.257197 69 355.470124 1.004627 357.114930 70 363.212606 1.005040 365.043270 71 371.010499 1.005477 373.042635 72 378.863412 1.005939 381.113466 73 386.770962 1.006426 389.256228 74 394.732775 1.006938 397.471406 75 402.748482 1.007476 405.759507 76 410.817725 1.008041 414.121056 77 418.940150 1.008632 422.556599 78 427.115412 1.009251 431.066698 79 435.343170 1.009897 439.651931 80 443.623093 1.010572 448.312893 81 451.954853 1.011274 457.050193 82 460.338130 1.012005 465.864456 83 468.772609 1.012765 474.756318 84 477.257982 1.013553 483.726428 85 485.793944 1.014371 492.775449 86 494.380199 1.015219 501.904051 87 503.016453 1.016096 511.112919 88 511.702417 1.017003 520.402745 89 520.437810 1.017940 529.774230 90 529.222354 1.018906 539.228086 91 538.055773 1.019904 548.765030 92 546.937801 1.020931 558.385789 93 555.868172 1.021989 568.091096 94 564.846626 1.023077 577.881691 95 573.872906 1.024196 587.758319 96 582.946761 1.025345 597.721733 97 592.067943 1.026525 607.772690 98 601.236206 1.027736 617.911951 99 610.451312 1.028977 628.140283 100 619.713022 1.030249 638.458458 101 629.021104 1.031551 648.867250 102 638.375327 1.032884 659.367439 103 647.775465 1.034247 669.959807 104 657.221295 1.035641 680.645139 105 666.712597 1.037065 691.424223 106 676.249153 1.038519 702.297852 107 685.830752 1.040004 713.266819 108 695.457181 1.041519 724.331920 109 705.128232 1.043064 735.493954 110 714.843702 1.044639 746.753721 111 724.603387 1.046244 758.112025 112 734.407088 1.047879 769.569669 113 744.254609 1.049543 781.127459 114 754.145755 1.051237 792.786203 115 764.080335 1.052961 804.546710 116 774.058160 1.054714 816.409790 117 784.079042 1.056496 828.376255 118 794.142799 1.058307 840.446918 119 804.249248 1.060147 852.622592 120 814.398209 1.062016 864.904093 121 824.589505 1.063914 877.292237 122 834.822961 1.065840 889.787840 123 845.098404 1.067795 902.391721 124 855.415664 1.069778 915.104699 125 865.774570 1.071789 927.927593 126 876.174957 1.073828 940.861224 127 886.616660 1.075895 953.906412 128 897.099516 1.077990 967.063982 129 907.623363 1.080112 980.334755 130 918.188044 1.082261 993.719555 131 928.793400 1.084438 1007.219207 132 939.439277 1.086642 1020.834537 133 950.125520 1.088873 1034.566370 134 960.851978 1.091131 1048.415534 135 971.618500 1.093416 1062.382856 136 982.424939 1.095727 1076.469166 137 993.271146 1.098064 1090.675292 138 1004.156978 1.100428 1105.002066 139 1015.082289 1.102817 1119.450318 140 1026.046939 1.105233 1134.020880 141 1037.050785 1.107674 1148.714587 142 1048.093690 1.110141 1163.532271 143 1059.175516 1.112634 1178.474769 144 1070.296125 1.115152 1193.542916 145 1081.455385 1.117695 1208.737549 146 1092.653160 1.120264 1224.059507 147 1103.889319 1.122857 1239.509628 148 1115.163732 1.125475 1255.088754 149 1126.476269 1.128118 1270.797726 150 1137.826802 1.130785 1286.637387 151 1149.215204 1.133477 1302.608582 152 1160.641349 1.136193 1318.712154 153 1172.105115 1.138933 1334.948951 154 1183.606376 1.141697 1351.319822 155 1195.145012 1.144485 1367.825615 156 1206.720902 1.147297 1384.467181 157 1218.333927 1.150132 1401.245373 158 1229.983967 1.152991 1418.161045 159 1241.670906 1.155874 1435.215051 160 1253.394628 1.158780 1452.408249 161 1265.155017 1.161709 1469.741497 162 1276.951960 1.164661 1487.215655 163 1288.785344 1.167636 1504.831586 164 1300.655056 1.170633 1522.590152 165 1312.560986 1.173654 1540.492220 166 1324.503025 1.176697 1558.538655 167 1336.481063 1.179763 1576.730328 168 1348.494992 1.182851 1595.068110 169 1360.544705 1.185961 1613.552872 170 1372.630098 1.189093 1632.185490 171 1384.751063 1.192248 1650.966840 172 1396.907498 1.195425 1669.897802 173 1409.099299 1.198623 1688.979255 174 1421.326364 1.201844 1708.212084 175 1433.588592 1.205086 1727.597173 176 1445.885881 1.208349 1747.135409 177 1458.218133 1.211635 1766.827682 178 1470.585248 1.214941 1786.674884 179 1482.987129 1.218269 1806.677908 180 1495.423678 1.221619 1826.837652 181 1507.894798 1.224989 1847.155013 182 1520.400395 1.228381 1867.630893 183 1532.940373 1.231794 1888.266196 184 1545.514638 1.235227 1909.061827 185 1558.123098 1.238682 1930.018695 186 1570.765660 1.242157 1951.137712 187 1583.442231 1.245653 1972.419790 188 1596.152721 1.249170 1993.865846 189 1608.897040 1.252707 2015.476799 190 1621.675098 1.256265 2037.253570 191 1634.486806 1.259843 2059.197084 192 1647.332075 1.263442 2081.308267 193 1660.210820 1.267061 2103.588050 194 1673.122952 1.270700 2126.037365 195 1686.068386 1.274359 2148.657147 196 1699.047035 1.278039 2171.448334 197 1712.058817 1.281739 2194.411868 198 1725.103645 1.285458 2217.548693 199 1738.181436 1.289198 2240.859755 200 1751.292109 1.292957 2264.346005 201 1764.435579 1.296737 2288.008395 202 1777.611767 1.300536 2311.847882 203 1790.820589 1.304355 2335.865425 204 1804.061967 1.308193 2360.061986 205 1817.335821 1.312052 2384.438530 206 1830.642070 1.315930 2408.996027 207 1843.980636 1.319827 2433.735446 208 1857.351441 1.323744 2458.657764 209 1870.754408 1.327680 2483.763958 210 1884.189459 1.331636 2509.055011 211 1897.656518 1.335612 2534.531905 212 1911.155509 1.339606 2560.195631 213 1924.686356 1.343620 2586.047178 214 1938.248985 1.347653 2612.087542 215 1951.843321 1.351706 2638.317721 216 1965.469290 1.355777 2664.738717 217 1979.126819 1.359868 2691.351533 218 1992.815835 1.363978 2718.157180 219 2006.536266 1.368107 2745.156668 220 2020.288040 1.372255 2772.351014 221 2034.071085 1.376423 2799.741236 222 2047.885331 1.380609 2827.328357 223 2061.730706 1.384814 2855.113403 224 2075.607142 1.389038 2883.097405 225 2089.514569 1.393281 2911.281395 226 2103.452917 1.397543 2939.666410 227 2117.422118 1.401824 2968.253493 228 2131.422104 1.406124 2997.043686 229 2145.452807 1.410443 3026.038039 230 2159.514160 1.414780 3055.237603 231 2173.606096 1.419136 3084.643435 232 2187.728549 1.423511 3114.256594 233 2201.881452 1.427905 3144.078143 234 2216.064740 1.432318 3174.109150 235 2230.278348 1.436749 3204.350685 236 2244.522211 1.441199 3234.803825 237 2258.796264 1.445668 3265.469648 238 2273.100444 1.450156 3296.349237 239 2287.434688 1.454662 3327.443678 240 2301.798931 1.459187 3358.754064 241 2316.193111 1.463730 3390.281487 242 2330.617167 1.468292 3422.027048 243 2345.071034 1.472873 3453.991850 244 2359.554653 1.477472 3486.176998 245 2374.067962 1.482091 3518.583605 246 2388.610899 1.486727 3551.212784 247 2403.183404 1.491382 3584.065657 248 2417.785417 1.496056 3617.143345 249 2432.416878 1.500749 3650.446977 250 2447.077727 1.505460 3683.977683 251 2461.767906 1.510190 3717.736601 252 2476.487354 1.514938 3751.724870 253 2491.236015 1.519705 3785.943634 254 2506.013829 1.524490 3820.394042 255 2520.820739 1.529294 3855.077246 256 2535.656687 1.534117 3889.994405 257 2550.521616 1.538958 3925.146679 258 2565.415469 1.543818 3960.535233 259 2580.338189 1.548697 3996.161239 260 2595.289720 1.553594 4032.025870 261 2610.270006 1.558509 4068.130306 262 2625.278991 1.563444 4104.475729 263 2640.316621 1.568396 4141.063327 264 2655.382839 1.573368 4177.894292 265 2670.477591 1.578358 4214.969820 266 2685.600823 1.583367 4252.291113 267 2700.752479 1.588394 4289.859376 268 2715.932507 1.593440 4327.675819 269 2731.140853 1.598505 4365.741655 270 2746.377462 1.603588 4404.058105 271 2761.642283 1.608690 4442.626392 272 2776.935262 1.613811 4481.447743 273 2792.256346 1.618950 4520.523391 274 2807.605483 1.624108 4559.854574 275 2822.982621 1.629285 4599.442533 276 2838.387708 1.634480 4639.288516 277 2853.820693 1.639694 4679.393771 278 2869.281524 1.644927 4719.759557 279 2884.770150 1.650179 4760.387133 280 2900.286521 1.655449 4801.277764 281 2915.830585 1.660739 4842.432719 282 2931.402292 1.666047 4883.853275 283 2947.001593 1.671374 4925.540709 284 2962.628436 1.676719 4967.496307 285 2978.282774 1.682084 5009.721356 286 2993.964555 1.687467 5052.217151 287 3009.673731 1.692870 5094.984990 288 3025.410254 1.698291 5138.026175 289 3041.174073 1.703731 5181.342016 290 3056.965141 1.709190 5224.933825 291 3072.783408 1.714668 5268.802920 292 3088.628828 1.720165 5312.950623 293 3104.501352 1.725681 5357.378262 294 3120.400932 1.731216 5402.087170 295 3136.327521 1.736770 5447.078683 296 3152.281072 1.742343 5492.354145 297 3168.261536 1.747935 5537.914903 298 3184.268868 1.753546 5583.762308 299 3200.303021 1.759176 5629.897717 300 3216.363948 1.764826 5676.322495 301 3232.451602 1.770495 5723.038006 302 3248.565938 1.776182 5770.045624 303 3264.706909 1.781889 5817.346726 304 3280.874470 1.787616 5864.942695 305 3297.068575 1.793361 5912.834917 306 3313.289179 1.799126 5961.024785 307 3329.536235 1.804910 6009.513697 308 3345.809700 1.810714 6058.303056 309 3362.109528 1.816536 6107.394269 310 3378.435675 1.822379 6156.788750 311 3394.788095 1.828240 6206.487916 312 3411.166745 1.834121 6256.493191 313 3427.571579 1.840022 6306.806004 314 3444.002555 1.845942 6357.427788 315 3460.459627 1.851881 6408.359981 316 3476.942753 1.857840 6459.604029 317 3493.451888 1.863819 6511.161381 318 3509.986988 1.869817 6563.033490 319 3526.548012 1.875835 6615.221818 320 3543.134914 1.881872 6667.727829 321 3559.747653 1.887930 6720.552994 322 3576.386185 1.894007 6773.698789 323 3593.050467 1.900103 6827.166694 324 3609.740457 1.906220 6880.958196 325 3626.456113 1.912356 6935.074788 326 3643.197391 1.918512 6989.517966 327 3659.964250 1.924688 7044.289232 328 3676.756647 1.930884 7099.390095 329 3693.574541 1.937100 7154.822069 330 3710.417890 1.943335 7210.586671 331 3727.286651 1.949591 7266.685426 332 3744.180783 1.955867 7323.119864 333 3761.100246 1.962163 7379.891521 334 3778.044996 1.968479 7437.001935 335 3795.014994 1.974815 7494.452654 336 3812.010197 1.981171 7552.245230 337 3829.030566 1.987548 7610.381219 338 3846.076058 1.993944 7668.862183 339 3863.146634 2.000361 7727.689692 340 3880.242252 2.006799 7786.865319 341 3897.362872 2.013256 7846.390643 342 3914.508453 2.019734 7906.267249 343 3931.678956 2.026233 7966.496728 344 3948.874339 2.032752 8027.080675 345 3966.094563 2.039291 8088.020693 346 3983.339587 2.045851 8149.318389 347 4000.609372 2.052431 8210.975376 348 4017.903877 2.059032 8272.993272 349 4035.223064 2.065654 8335.373701 350 4052.566891 2.072296 8398.118295 351 4069.935320 2.078959 8461.228689 352 4087.328312 2.085643 8524.706523 353 4104.745825 2.092347 8588.553446 354 4122.187823 2.099073 8652.771110 355 4139.654264 2.105819 8717.361174 356 4157.145110 2.112586 8782.325303 357 4174.660323 2.119374 8847.665166 358 4192.199862 2.126183 8913.382440 359 4209.763689 2.133013 8979.478807 360 4227.351766 2.139864 9045.955953 361 4244.964053 2.146736 9112.815574 362 4262.600511 2.153629 9180.059367 363 4280.261103 2.160543 9247.689040 364 4297.945790 2.167479 9315.706301 365 4315.654533 2.174436 9384.112869 366 4333.387293 2.181414 9452.910466 367 4351.144034 2.188413 9522.100822 368 4368.924715 2.195434 9591.685670 369 4386.729300 2.202476 9661.666752 370 4404.557750 2.209540 9732.045814 371 4422.410027 2.216625 9802.824609 372 4440.286094 2.223732 9874.004895 373 4458.185911 2.230860 9945.588438 374 4476.109442 2.238010 10017.577007 375 4494.056648 2.245181 10089.972379 376 4512.027493 2.252375 10162.776337 377 4530.021937 2.259590 10235.990669 378 4548.039945 2.266826 10309.617171 379 4566.081477 2.274085 10383.657643 380 4584.146497 2.281366 10458.113892 381 4602.234968 2.288668 10532.987730 382 4620.346851 2.295992 10608.280978 383 4638.482110 2.303339 10683.995461 384 4656.640707 2.310707 10760.133009 385 4674.822606 2.318098 10836.695460 386 4693.027768 2.325510 10913.684659 387 4711.256157 2.332945 10991.102454 388 4729.507736 2.340402 11068.950703 389 4747.782467 2.347882 11147.231266 390 4766.080315 2.355383 11225.946014 391 4784.401241 2.362907 11305.096819 392 4802.745209 2.370454 11384.685565 393 4821.112183 2.378023 11464.714137 394 4839.502124 2.385614 11545.184429 395 4857.914998 2.393228 11626.098342 396 4876.350766 2.400865 11707.457780 397 4894.809393 2.408524 11789.264657 398 4913.290841 2.416206 11871.520891 399 4931.795074 2.423910 11954.228407 400 4950.322056 2.431638 12037.389138 401 4968.871749 2.439388 12121.005019 402 4987.444119 2.447161 12205.077997 403 5006.039127 2.454957 12289.610020 404 5024.656738 2.462776 12374.603047 405 5043.296915 2.470618 12460.059040 406 5061.959622 2.478483 12545.979969 407 5080.644823 2.486371 12632.367811 408 5099.352481 2.494282 12719.224548 409 5118.082560 2.502217 12806.552169 410 5136.835024 2.510175 12894.352671 411 5155.609837 2.518156 12982.628054 412 5174.406963 2.526160 13071.380329 413 5193.226365 2.534188 13160.611509 414 5212.068007 2.542239 13250.323618 415 5230.931854 2.550314 13340.518682 416 5249.817869 2.558412 13431.198737 417 5268.726016 2.566534 13522.365824 418 5287.656259 2.574680 13614.021991 419 5306.608563 2.582849 13706.169294 420 5325.582891 2.591042 13798.809792 421 5344.579207 2.599259 13891.945554 422 5363.597477 2.607500 13985.578654 423 5382.637662 2.615764 14079.711174 424 5401.699729 2.624053 14174.345202 425 5420.783641 2.632365 14269.482831 426 5439.889361 2.640702 14365.126163 427 5459.016856 2.649063 14461.277306 428 5478.166087 2.657447 14557.938375 429 5497.337021 2.665856 14655.111490 430 5516.529621 2.674290 14752.798781 431 5535.743852 2.682747 14851.002381 432 5554.979677 2.691229 14949.724434 433 5574.237061 2.699736 15048.967086 434 5593.515969 2.708267 15148.732494 435 5612.816365 2.716822 15249.022819 436 5632.138213 2.725402 15349.840230 437 5651.481477 2.734006 15451.186904 438 5670.846257 2.742636 15553.065390 439 5690.278044 2.751290 15655.603142 440 5709.731975 2.759968 15758.679823 441 5729.208026 2.768672 15862.297690 442 5748.706171 2.777400 15966.459009 443 5768.226385 2.786154 16071.166051 444 5787.768644 2.794932 16176.421097 445 5807.332922 2.803736 16282.226434 446 5826.919195 2.812564 16388.584358 447 5846.527438 2.821418 16495.497172 448 5866.157626 2.830297 16602.967187 449 5885.809735 2.839201 16710.996721 450 5905.483741 2.848130 16819.588101 451 5925.179618 2.857085 16928.743661 452 5944.897344 2.866066 17038.465744 453 5964.636894 2.875071 17148.756698 454 5984.398243 2.884103 17259.618882 455 6004.181367 2.893160 17371.054661 456 6023.986244 2.902242 17483.066408 457 6043.812848 2.911350 17595.656506 458 6063.661156 2.920484 17708.827343 459 6083.531145 2.929644 17822.581316 460 6103.422790 2.938830 17936.920831 461 6123.336068 2.948041 18051.848300 462 6143.270956 2.957279 18167.366145 463 6163.227430 2.966543 18283.476796 464 6183.205467 2.975832 18400.182689 465 6203.205044 2.985148 18517.486270 466 6223.226137 2.994490 18635.389992 467 6243.268724 3.003859 18753.896317 468 6263.332781 3.013253 18873.007714 469 6283.418285 3.022674 18992.726662 470 6303.525214 3.032122 19113.055646 471 6323.653545 3.041596 19233.997160 472 6343.803255 3.051096 19355.553707 473 6363.974321 3.060623 19477.727798 474 6384.166721 3.070177 19600.521951 475 6404.380432 3.079758 19723.938693 476 6424.615432 3.089365 19847.980561 477 6444.871698 3.098999 19972.650098 478 6465.149208 3.108660 20097.949855 479 6485.447941 3.118348 20223.882394 480 6505.767873 3.128063 20350.450283 481 6526.108983 3.137805 20477.656101 482 6546.471248 3.147574 20605.502431 483 6566.854647 3.157370 20733.991869 484 6587.259158 3.167194 20863.127017 485 6607.684759 3.177045 20992.910486 486 6628.131427 3.186923 21123.344896 487 6648.599143 3.196829 21254.432875 488 6669.087883 3.206762 21386.177060 489 6689.597627 3.216723 21518.580095 490 6710.128352 3.226711 21651.644636 491 6730.680038 3.236727 21785.373344 492 6751.252663 3.246771 21919.768890 493 6771.846206 3.256842 22054.833954 494 6792.460645 3.266941 22190.571224 495 6813.095960 3.277069 22326.983399 496 6833.752129 3.287224 22464.073183 497 6854.429131 3.297407 22601.843291 498 6875.126946 3.307618 22740.296447 499 6895.845551 3.317858 22879.435383 500 6916.584928 3.328126 23019.262840 T(K) Qrot Qvib Qrv 2.725 5.552537 1.000000 5.552537 5.000 9.941600 1.000000 9.941600 9.375 19.740254 1.000000 19.740254 18.750 50.905466 1.000000 50.905466 37.500 142.724545 1.000033 142.729217 75.000 402.748482 1.007476 405.759507 150.000 1137.826802 1.130785 1286.637387 225.000 2089.514569 1.393281 2911.281395 300.000 3216.363948 1.764826 5676.322495 500.000 6916.584928 3.328126 23019.262840 Rotational partition function up to T=437 K, inclusive, is computed as a direct sum using the predicted energy levels up to J=80 and Ka=20 (Mladenovic et al., J. Chem. Phys. 131 (2009) 174308) calculated by SPCAT Pickett's code (Pickett 1991). For temperatures from 438 K up, the classical approximation is considered using the rotational constants from Mladenovic et al., J. Chem. Phys. 131 (2009) 174308. For more details, see the text. Fundamental vibrational energies are used to compute the vibrational partition function with the harmonic approximation. These data are taken from the ab initio calculations [CCSD(T)/cc-pCVTZ level of theory] provided by Mladenovic et al., J. Chem. Phys. 131 (2009) 174308, Table II. The nuclear spin degeneracy is assumed as 1.