Rotational, vibrational and rovibrational partition function computed in the present work for fulminic acid (HCNO) up to T=500 K using a 1 K interval T(K) Qrot Qvib Qrv 1 2.191373 1.000000 2.191373 2 3.986295 1.000000 3.986295 3 5.796357 1.000000 5.796357 4 7.609873 1.000000 7.609873 5 9.424730 1.000000 9.424730 6 11.240248 1.000000 11.240248 7 13.056143 1.000000 13.056143 8 14.872272 1.000000 14.872272 9 16.688559 1.000000 16.688559 10 18.504957 1.000000 18.504957 11 20.321437 1.000000 20.321437 12 22.137979 1.000000 22.137979 13 23.954571 1.000000 23.954571 14 25.771202 1.000000 25.771202 15 27.587866 1.000000 27.587866 16 29.404556 1.000000 29.404556 17 31.221270 1.000000 31.221271 18 33.038005 1.000000 33.038006 19 34.854756 1.000000 34.854759 20 36.671524 1.000000 36.671531 21 38.488306 1.000000 38.488323 22 40.305101 1.000001 40.305136 23 42.121908 1.000002 42.121976 24 43.938725 1.000003 43.938854 25 45.755553 1.000005 45.755783 26 47.572391 1.000008 47.572783 27 49.389238 1.000013 49.389881 28 51.206093 1.000020 51.207115 29 53.022957 1.000030 53.024531 30 54.839829 1.000043 54.842186 31 56.656708 1.000061 56.660153 32 58.473595 1.000084 58.478516 33 60.290488 1.000114 60.297375 34 62.107389 1.000152 62.116845 35 63.924297 1.000200 63.937059 36 65.741211 1.000258 65.758164 37 67.558132 1.000329 67.580326 38 69.375059 1.000413 69.403726 39 71.191992 1.000514 71.228563 40 73.008931 1.000632 73.055050 41 74.825877 1.000769 74.883419 42 76.642828 1.000927 76.713913 43 78.459786 1.001109 78.546792 44 80.276749 1.001315 80.382327 45 82.093718 1.001548 82.220803 46 83.910693 1.001809 84.062517 47 85.727673 1.002101 85.907773 48 87.544659 1.002424 87.756887 49 89.361651 1.002781 89.610184 50 91.178648 1.003173 91.467994 51 92.995650 1.003602 93.330654 52 94.812658 1.004070 95.198508 53 96.629672 1.004577 97.071903 54 98.446691 1.005125 98.951189 55 100.263715 1.005715 100.836721 56 102.080745 1.006349 102.728853 57 103.897780 1.007028 104.627942 58 105.714820 1.007752 106.534346 59 107.531865 1.008524 108.448423 60 109.348916 1.009343 110.370529 61 111.165972 1.010210 112.301020 62 112.983034 1.011127 114.240251 63 114.800100 1.012095 116.188574 64 116.617172 1.013113 118.146340 65 118.434249 1.014182 120.113896 66 120.251331 1.015303 122.091587 67 122.068418 1.016477 124.079755 68 123.885510 1.017704 126.078740 69 125.702608 1.018983 128.088876 70 127.519711 1.020317 130.110496 71 129.336819 1.021704 132.143928 72 131.153931 1.023145 134.189497 73 132.971050 1.024641 136.247524 74 134.788173 1.026190 138.318327 75 136.605301 1.027795 140.402220 76 138.422434 1.029454 142.499513 77 140.239573 1.031168 144.610513 78 142.056716 1.032936 146.735524 79 143.873865 1.034759 148.874844 80 145.691018 1.036637 151.028771 81 147.508177 1.038570 153.197598 82 149.325341 1.040558 155.381615 83 151.142509 1.042600 157.581108 84 152.959683 1.044696 159.796361 85 154.776862 1.046847 162.027656 86 156.594046 1.049052 164.275271 87 158.411235 1.051311 166.539480 88 160.228429 1.053624 168.820558 89 162.045627 1.055991 171.118775 90 163.862831 1.058412 173.434398 91 165.680040 1.060886 175.767695 92 167.497254 1.063414 178.118929 93 169.314473 1.065995 180.488362 94 171.131697 1.068629 182.876254 95 172.948926 1.071315 185.282864 96 174.766160 1.074055 187.708449 97 176.583399 1.076847 190.153264 98 178.400643 1.079691 192.617562 99 180.217892 1.082587 195.101597 100 182.035146 1.085536 197.605621 101 183.852405 1.088536 200.129882 102 185.669669 1.091587 202.674631 103 187.486938 1.094690 205.240115 104 189.304211 1.097844 207.826583 105 191.121490 1.101050 210.434281 106 192.938774 1.104306 213.063456 107 194.756063 1.107613 215.714352 108 196.573357 1.110971 218.387215 109 198.390655 1.114379 221.082289 110 200.207959 1.117837 223.799819 111 202.025268 1.121345 226.540049 112 203.842581 1.124903 229.303222 113 205.659900 1.128512 232.089582 114 207.477223 1.132169 234.899372 115 209.294552 1.135877 237.732836 116 211.111885 1.139634 240.590218 117 212.929224 1.143440 243.471760 118 214.746567 1.147295 246.377707 119 216.563916 1.151200 249.308302 120 218.381269 1.155153 252.263790 121 220.198627 1.159155 255.244414 122 222.015990 1.163206 258.250420 123 223.833359 1.167306 261.282052 124 225.650732 1.171454 264.339556 125 227.468110 1.175651 267.423178 126 229.285493 1.179897 270.533163 127 231.102881 1.184190 273.669760 128 232.920274 1.188532 276.833215 129 234.737672 1.192922 280.023776 130 236.555074 1.197360 283.241692 131 238.372482 1.201847 286.487212 132 240.189895 1.206381 289.760586 133 242.007312 1.210964 293.062065 134 243.824735 1.215594 296.391899 135 245.642163 1.220272 299.750342 136 247.459595 1.224999 303.137645 137 249.277033 1.229773 306.554062 138 251.094475 1.234594 309.999848 139 252.911922 1.239464 313.475258 140 254.729374 1.244382 316.980549 141 256.546832 1.249347 320.515977 142 258.364294 1.254360 324.081800 143 260.181761 1.259421 327.678278 144 261.999233 1.264529 331.305669 145 263.816710 1.269685 334.964236 146 265.634192 1.274889 338.654238 147 267.451679 1.280141 342.375940 148 269.269170 1.285441 346.129606 149 271.086667 1.290788 349.915499 150 272.904169 1.296184 353.733885 151 274.721675 1.301627 357.585033 152 276.539187 1.307117 361.469208 153 278.356703 1.312656 365.386682 154 280.174225 1.318243 369.337723 155 281.991751 1.323878 373.322603 156 283.809282 1.329560 377.341594 157 285.626818 1.335291 381.394970 158 287.444359 1.341070 385.483006 159 289.261906 1.346897 389.605977 160 291.079456 1.352772 393.764160 161 292.897012 1.358695 397.957833 162 294.714573 1.364667 402.187277 163 296.532139 1.370687 406.452771 164 298.349710 1.376755 410.754597 165 300.167285 1.382872 415.093038 166 301.984866 1.389038 419.468378 167 303.802452 1.395252 423.880904 168 305.620042 1.401514 428.330901 169 307.437637 1.407826 432.818658 170 309.255238 1.414186 437.344464 171 311.072843 1.420595 441.908609 172 312.890453 1.427053 446.511387 173 314.708068 1.433561 451.153088 174 316.525688 1.440117 455.834010 175 318.343313 1.446723 460.554446 176 320.160943 1.453377 465.314694 177 321.978578 1.460082 470.115054 178 323.796218 1.466836 474.955824 179 325.613862 1.473639 479.837306 180 327.431512 1.480492 484.759803 181 329.249166 1.487395 489.723618 182 331.066826 1.494348 494.729058 183 332.884490 1.501351 499.776428 184 334.702160 1.508404 504.866037 185 336.519834 1.515507 509.998195 186 338.337513 1.522661 515.173213 187 340.155197 1.529865 520.391402 188 341.972886 1.537119 525.653078 189 343.790580 1.544424 530.958556 190 345.608279 1.551780 536.308152 191 347.425983 1.559187 541.702185 192 349.243692 1.566645 547.140974 193 351.061405 1.574154 552.624841 194 352.879124 1.581715 558.154108 195 354.696847 1.589327 563.729100 196 356.514576 1.596990 569.350143 197 358.332309 1.604705 575.017564 198 360.150047 1.612472 580.731692 199 361.967791 1.620290 586.492857 200 363.785539 1.628161 592.301392 201 365.603292 1.636084 598.157628 202 367.421050 1.644059 604.061903 203 369.238813 1.652087 610.014552 204 371.056581 1.660167 616.015913 205 372.874354 1.668300 622.066327 206 374.692131 1.676486 628.166135 207 376.509914 1.684725 634.315679 208 378.327701 1.693017 640.515304 209 380.145494 1.701363 646.765357 210 381.963291 1.709762 653.066186 211 383.781094 1.718214 659.418139 212 385.598901 1.726721 665.821569 213 387.416713 1.735281 672.276827 214 389.234530 1.743895 678.784269 215 391.052352 1.752564 685.344251 216 392.870179 1.761287 691.957129 217 394.688011 1.770065 698.623265 218 396.505848 1.778897 705.343018 219 398.323690 1.787784 712.116753 220 400.141536 1.796726 718.944833 221 401.959388 1.805724 725.827625 222 403.777244 1.814777 732.765497 223 405.595106 1.823885 739.758819 224 407.412972 1.833049 746.807963 225 409.230843 1.842269 753.913301 226 411.048720 1.851545 761.075209 227 412.866601 1.860877 768.294064 228 414.684487 1.870266 775.570244 229 416.502378 1.879711 782.904129 230 418.320273 1.889213 790.296103 231 420.138174 1.898772 797.746549 232 421.956080 1.908388 805.255853 233 423.773991 1.918061 812.824402 234 425.591906 1.927792 820.452587 235 427.409826 1.937580 828.140798 236 429.227752 1.947426 835.889428 237 431.045682 1.957331 843.698873 238 432.863617 1.967293 851.569530 239 434.681557 1.977314 859.501797 240 436.499502 1.987393 867.496075 241 438.317452 1.997531 875.552766 242 440.135407 2.007728 883.672276 243 441.953367 2.017984 891.855010 244 443.771331 2.028300 900.101377 245 445.589301 2.038675 908.411786 246 447.407275 2.049110 916.786651 247 449.225255 2.059605 925.226384 248 451.043239 2.070159 933.731403 249 452.861228 2.080775 942.302125 250 454.679222 2.091450 950.938969 251 456.497221 2.102187 959.642359 252 458.315225 2.112984 968.412718 253 460.133234 2.123842 977.250471 254 461.951247 2.134762 986.156047 255 463.769266 2.145743 995.129875 256 465.587289 2.156787 1004.172388 257 467.405317 2.167892 1013.284019 258 469.223350 2.179059 1022.465204 259 471.041388 2.190288 1031.716382 260 472.859431 2.201580 1041.037993 261 474.677479 2.212935 1050.430478 262 476.495532 2.224353 1059.894281 263 478.313589 2.235834 1069.429850 264 480.131651 2.247379 1079.037632 265 481.949719 2.258987 1088.718078 266 483.767791 2.270659 1098.471640 267 485.585868 2.282395 1108.298774 268 487.403949 2.294195 1118.199935 269 489.222036 2.306060 1128.175583 270 491.040127 2.317990 1138.226179 271 492.858224 2.329985 1148.352186 272 494.676325 2.342045 1158.554069 273 496.494431 2.354170 1168.832296 274 498.312541 2.366361 1179.187336 275 500.130657 2.378618 1189.619662 276 501.948777 2.390941 1200.129748 277 503.766902 2.403330 1210.718069 278 505.585032 2.415786 1221.385104 279 507.403167 2.428308 1232.131334 280 509.221307 2.440898 1242.957242 281 511.039451 2.453555 1253.863313 282 512.857600 2.466279 1264.850034 283 514.675754 2.479071 1275.917894 284 516.493912 2.491931 1287.067387 285 518.312075 2.504860 1298.299005 286 520.130243 2.517856 1309.613245 287 521.948416 2.530922 1321.010606 288 523.766594 2.544056 1332.491590 289 525.584776 2.557260 1344.056698 290 527.402963 2.570532 1355.706437 291 529.221154 2.583875 1367.441316 292 531.039350 2.597287 1379.261843 293 532.857551 2.610770 1391.168531 294 534.675757 2.624323 1403.161897 295 536.493967 2.637947 1415.242456 296 538.312182 2.651641 1427.410728 297 540.130401 2.665407 1439.667237 298 541.948625 2.679244 1452.012505 299 543.766854 2.693152 1464.447060 300 545.585087 2.707133 1476.971431 301 547.403325 2.721186 1489.586149 302 549.221567 2.735311 1502.291750 303 551.039814 2.749509 1515.088768 304 552.858065 2.763779 1527.977743 305 554.676321 2.778123 1540.959217 306 556.494581 2.792541 1554.033733 307 558.312846 2.807032 1567.201837 308 560.131115 2.821597 1580.464078 309 561.949389 2.836236 1593.821008 310 563.767667 2.850950 1607.273180 311 565.585949 2.865738 1620.821151 312 567.404236 2.880601 1634.465478 313 569.222527 2.895540 1648.206723 314 571.040822 2.910555 1662.045451 315 572.859122 2.925645 1675.982227 316 574.677426 2.940811 1690.017620 317 576.495734 2.956053 1704.152202 318 578.314047 2.971373 1718.386546 319 580.132363 2.986769 1732.721230 320 581.950684 3.002242 1747.156832 321 583.769009 3.017793 1761.693933 322 585.587338 3.033421 1776.333119 323 587.405671 3.049128 1791.074977 324 589.224009 3.064913 1805.920094 325 591.042350 3.080776 1820.869065 326 592.860695 3.096718 1835.922484 327 594.679044 3.112739 1851.080948 328 596.497398 3.128840 1866.345057 329 598.315755 3.145021 1881.715415 330 600.134116 3.161281 1897.192626 331 601.952480 3.177622 1912.777299 332 603.770849 3.194043 1928.470045 333 605.589221 3.210545 1944.271477 334 607.407597 3.227128 1960.182211 335 609.225977 3.243793 1976.202867 336 611.044360 3.260539 1992.334066 337 612.862747 3.277367 2008.576433 338 614.681138 3.294278 2024.930595 339 616.499532 3.311271 2041.397181 340 618.317929 3.328347 2057.976826 341 620.136330 3.345507 2074.670164 342 621.954734 3.362749 2091.477833 343 623.773142 3.380076 2108.400475 344 625.591553 3.397486 2125.438733 345 627.409967 3.414981 2142.593256 346 629.228384 3.432561 2159.864691 347 631.046805 3.450225 2177.253691 348 632.865228 3.467975 2194.760913 349 634.683655 3.485811 2212.387013 350 636.502084 3.503732 2230.132653 351 638.320517 3.521739 2247.998498 352 640.138952 3.539833 2265.985213 353 641.957390 3.558014 2284.093468 354 643.775831 3.576282 2302.323936 355 645.594274 3.594637 2320.677293 356 647.412720 3.613080 2339.154216 357 649.231169 3.631612 2357.755388 358 651.049620 3.650231 2376.481492 359 652.868073 3.668939 2395.333217 360 654.686529 3.687736 2414.311251 361 656.504987 3.706623 2433.416289 362 658.323447 3.725599 2452.649027 363 660.141910 3.744665 2472.010163 364 661.960374 3.763821 2491.500401 365 663.778841 3.783068 2511.120445 366 665.597309 3.802406 2530.871004 367 667.415779 3.821835 2550.752788 368 669.234251 3.841355 2570.766513 369 671.052724 3.860968 2590.912896 370 672.871199 3.880672 2611.192657 371 674.689676 3.900470 2631.606520 372 676.508154 3.920360 2652.155212 373 678.326633 3.940343 2672.839462 374 680.145113 3.960420 2693.660003 375 681.963595 3.980590 2714.617572 376 683.782077 4.000855 2735.712906 377 685.600561 4.021214 2756.946750 378 687.419045 4.041668 2778.319847 379 689.237530 4.062218 2799.832948 380 691.056016 4.082863 2821.486802 381 692.874502 4.103603 2843.282167 382 694.692988 4.124440 2865.219798 383 696.511475 4.145374 2887.300459 384 698.329962 4.166404 2909.524913 385 700.148450 4.187532 2931.893928 386 701.966937 4.208757 2954.408276 387 703.785424 4.230080 2977.068730 388 705.603911 4.251501 2999.876068 389 707.422397 4.273021 3022.831072 390 709.240883 4.294640 3045.934524 391 711.059369 4.316359 3069.187212 392 712.877853 4.338176 3092.589928 393 714.696337 4.360094 3116.143465 394 716.514820 4.382113 3139.848620 395 718.333302 4.404232 3163.706193 396 720.151782 4.426452 3187.716990 397 721.970261 4.448773 3211.881817 398 723.788739 4.471196 3236.201485 399 725.607215 4.493722 3260.676808 400 727.425689 4.516349 3285.308603 401 729.244161 4.539080 3310.097692 402 731.062631 4.561914 3335.044898 403 732.881099 4.584852 3360.151049 404 734.699564 4.607893 3385.416977 405 736.518027 4.631039 3410.843515 406 738.336488 4.654289 3436.431503 407 740.154945 4.677645 3462.181780 408 741.973399 4.701105 3488.095193 409 743.791851 4.724672 3514.172590 410 745.610299 4.748345 3540.414822 411 747.428743 4.772124 3566.822745 412 749.247184 4.796010 3593.397218 413 751.065621 4.820004 3620.139103 414 752.884054 4.844105 3647.049267 415 754.702483 4.868314 3674.128579 416 756.520908 4.892631 3701.377912 417 758.339328 4.917058 3728.798142 418 760.157743 4.941593 3756.390151 419 761.976153 4.966238 3784.154821 420 763.794559 4.990993 3812.093041 421 765.612959 5.015858 3840.205701 422 767.431354 5.040834 3868.493696 423 769.249743 5.065920 3896.957925 424 771.068126 5.091119 3925.599289 425 772.886503 5.116429 3954.418695 426 774.704874 5.141851 3983.417051 427 776.523238 5.167386 4012.595271 428 778.341596 5.193034 4041.954271 429 780.159947 5.218795 4071.494972 430 781.978291 5.244670 4101.218298 431 783.796628 5.270660 4131.125177 432 785.614957 5.296763 4161.216541 433 787.433278 5.322982 4191.493324 434 789.251592 5.349316 4221.956467 435 791.069897 5.375766 4252.606912 436 792.888194 5.402332 4283.445605 437 794.706482 5.429015 4314.473498 438 796.524762 5.455815 4345.691544 439 798.343032 5.482732 4377.100703 440 800.161293 5.509767 4408.701935 441 801.979545 5.536920 4440.496207 442 803.797786 5.564191 4472.484489 443 805.616018 5.591582 4504.667754 444 807.434239 5.619092 4537.046979 445 809.252450 5.646721 4569.623147 446 811.070650 5.674471 4602.397242 447 812.888839 5.702342 4635.370253 448 814.707016 5.730334 4668.543174 449 816.525182 5.758447 4701.917001 450 818.343336 5.786682 4735.492737 451 820.161479 5.815039 4769.271385 452 821.979608 5.843520 4803.253955 453 823.797725 5.872123 4837.441459 454 825.615829 5.900850 4871.834916 455 827.433920 5.929701 4906.435345 456 829.251997 5.958676 4941.243772 457 831.070061 5.987776 4976.261226 458 832.888111 6.017001 5011.488740 459 834.706146 6.046352 5046.927351 460 836.524166 6.075829 5082.578101 461 838.342172 6.105433 5118.442034 462 840.160162 6.135164 5154.520201 463 841.978137 6.165022 5190.813654 464 843.796096 6.195008 5227.323452 465 845.614039 6.225122 5264.050656 466 847.431965 6.255365 5300.996333 467 849.249874 6.285737 5338.161552 468 851.067767 6.316239 5375.547389 469 852.885642 6.346871 5413.154920 470 854.703499 6.377633 5450.985229 471 856.521338 6.408526 5489.039404 472 858.339159 6.439551 5527.318534 473 860.156961 6.470707 5565.823716 474 861.974744 6.501996 5604.556050 475 863.792508 6.533417 5643.516638 476 865.610252 6.564971 5682.706590 477 867.427975 6.596660 5722.127017 478 869.245679 6.628482 5761.779037 479 871.063361 6.660438 5801.663770 480 872.881023 6.692530 5841.782342 481 874.698663 6.724757 5882.135883 482 876.516281 6.757120 5922.725526 483 878.333877 6.789619 5963.552411 484 880.151451 6.822255 6004.617680 485 881.969001 6.855028 6045.922480 486 883.786528 6.887939 6087.467963 487 885.604032 6.920988 6129.255286 488 887.421512 6.954176 6171.285607 489 889.238967 6.987503 6213.560093 490 891.056397 7.020970 6256.079912 491 892.873802 7.054576 6298.846239 492 894.691182 7.088323 6341.860252 493 896.508535 7.122211 6385.123134 494 898.325862 7.156241 6428.636071 495 900.143163 7.190412 6472.400257 496 901.960436 7.224726 6516.416886 497 903.777682 7.259183 6560.687161 498 905.594900 7.293783 6605.212285 499 907.412089 7.328526 6649.993471 500 909.229250 7.363415 6695.031932 T(K) Qrot Qvib Qrv 2.725 5.298078 1.000000 5.298078 5.000 9.424730 1.000000 9.424730 9.375 17.369697 1.000000 17.369697 18.750 34.400567 1.000000 34.400569 37.500 68.466594 1.000369 68.491859 75.000 136.605301 1.027795 140.402220 150.000 272.904169 1.296184 353.733885 225.000 409.230843 1.842269 753.913301 300.000 545.585087 2.707133 1476.971431 500.000 909.229250 7.363415 6695.031932 The rotational partition function has been calculated as a direct sum of the predicted energies up to J=90 (Winnewisser et al. 1971). The predicted energies are reported in the CDMS catalog (Endres et al. 2016). Fundamental vibrational energies are used to compute the vibrational partition function with the harmonic approximation. The data are taken from Albert et al. 1996, Schulze et al. 2000 and NIST Chemistry WebBook. The nuclear spin degeneracy is assumed as 1.