Rotational, vibrational and rovibrational partition function computed in the present work for cyanic acid (HOCN) up to T=500 K using a 1 K interval T(K) Qrot Qvib Qrv 1 2.357320 1.000000 2.357320 2 4.324452 1.000000 4.324452 3 6.305389 1.000000 6.305389 4 8.293667 1.000000 8.293667 5 10.303791 1.000000 10.303791 6 12.365276 1.000000 12.365276 7 14.512907 1.000000 14.512907 8 16.777766 1.000000 16.777766 9 19.182999 1.000000 19.182999 10 21.743270 1.000000 21.743270 11 24.465996 1.000000 24.465996 12 27.353094 1.000000 27.353094 13 30.402655 1.000000 30.402655 14 33.610315 1.000000 33.610315 15 36.970295 1.000000 36.970295 16 40.476148 1.000000 40.476148 17 44.121258 1.000000 44.121258 18 47.899170 1.000000 47.899170 19 51.803781 1.000000 51.803781 20 55.829448 1.000000 55.829448 21 59.971020 1.000000 59.971020 22 64.223845 1.000000 64.223845 23 68.583747 1.000000 68.583747 24 73.046983 1.000000 73.046983 25 77.610208 1.000000 77.610208 26 82.270425 1.000000 82.270425 27 87.024942 1.000000 87.024942 28 91.871336 1.000000 91.871336 29 96.807415 1.000000 96.807415 30 101.831184 1.000000 101.831184 31 106.940822 1.000000 106.940823 32 112.134656 1.000000 112.134656 33 117.411139 1.000000 117.411139 34 122.768835 1.000000 122.768837 35 128.206407 1.000000 128.206409 36 133.722597 1.000000 133.722602 37 139.322898 1.000000 139.322905 38 145.009117 1.000000 145.009128 39 150.770656 1.000000 150.770674 40 156.606542 1.000000 156.606570 41 162.515840 1.000000 162.515883 42 168.497650 1.000000 168.497714 43 174.551102 1.000001 174.551197 44 180.675359 1.000001 180.675497 45 186.869612 1.000001 186.869808 46 193.133077 1.000001 193.133353 47 199.464999 1.000002 199.465382 48 205.864645 1.000003 205.865169 49 212.331307 1.000003 212.332016 50 218.864296 1.000004 218.865244 51 225.462946 1.000006 225.464201 52 232.126610 1.000007 232.128254 53 238.854659 1.000009 238.856794 54 245.646484 1.000011 245.649230 55 252.501491 1.000014 252.504993 56 259.419103 1.000017 259.423534 57 266.398758 1.000021 266.404321 58 273.439910 1.000025 273.446843 59 280.542027 1.000031 280.550607 60 287.704588 1.000037 287.715138 61 294.927090 1.000044 294.939980 62 302.209037 1.000052 302.224693 63 309.549949 1.000061 309.568856 64 316.949356 1.000072 316.972066 65 324.406799 1.000084 324.433934 66 331.921830 1.000097 331.954091 67 339.494011 1.000112 339.532185 68 347.122913 1.000130 347.167879 69 354.808119 1.000149 354.860853 70 362.549218 1.000170 362.610805 71 370.345810 1.000193 370.417447 72 378.197503 1.000219 378.280510 73 386.103913 1.000248 386.199739 74 394.064663 1.000280 394.174896 75 402.079386 1.000314 402.205759 76 410.147719 1.000352 410.292120 77 418.269310 1.000393 418.433788 78 426.443812 1.000438 426.630589 79 434.670883 1.000487 434.882361 80 442.950191 1.000539 443.188960 81 451.281407 1.000596 451.550256 82 459.664211 1.000657 459.966132 83 468.098286 1.000723 468.436488 84 476.583324 1.000793 476.961238 85 485.119019 1.000868 485.540310 86 493.705073 1.000949 494.173645 87 502.341192 1.001035 502.861200 88 511.027087 1.001127 511.602943 89 519.762476 1.001224 520.398859 90 528.547079 1.001328 529.248942 91 537.380621 1.001438 538.153202 92 546.262834 1.001554 547.111661 93 555.193452 1.001677 556.124353 94 564.172214 1.001806 565.191324 95 573.198863 1.001943 574.312633 96 582.273147 1.002087 583.488350 97 591.394817 1.002238 592.718558 98 600.563628 1.002397 602.003350 99 609.779338 1.002564 611.342829 100 619.041711 1.002739 620.737112 101 628.350512 1.002922 630.186322 102 637.705511 1.003113 639.690598 103 647.106481 1.003313 649.250084 104 656.553199 1.003521 658.864936 105 666.045443 1.003738 668.535319 106 675.582997 1.003965 678.261409 107 685.165646 1.004200 688.043389 108 694.793179 1.004445 697.881451 109 704.465387 1.004699 707.775797 110 714.182066 1.004963 717.726637 111 723.943013 1.005237 727.734187 112 733.748027 1.005520 737.798674 113 743.596913 1.005814 747.920330 114 753.489474 1.006118 758.099397 115 763.425519 1.006432 768.336121 116 773.404859 1.006757 778.630759 117 783.427307 1.007092 788.983572 118 793.492678 1.007438 799.394828 119 803.600790 1.007795 809.864802 120 813.751462 1.008163 820.393775 121 823.944517 1.008541 830.982033 122 834.179780 1.008931 841.629870 123 844.457077 1.009332 852.337584 124 854.776237 1.009744 863.105478 125 865.137092 1.010168 873.933862 126 875.539472 1.010603 884.823050 127 885.983215 1.011050 895.773361 128 896.468156 1.011508 906.785119 129 906.994134 1.011979 917.858653 130 917.560990 1.012461 928.994295 131 928.168566 1.012954 940.192383 132 938.816707 1.013460 951.453259 133 949.505258 1.013978 962.777268 134 960.234068 1.014508 974.164759 135 971.002986 1.015049 985.616086 136 981.811863 1.015604 997.131606 137 992.660552 1.016170 1008.711680 138 1003.548907 1.016748 1020.356670 139 1014.476785 1.017339 1032.066945 140 1025.444042 1.017942 1043.842875 141 1036.450539 1.018558 1055.684833 142 1047.496135 1.019186 1067.593196 143 1058.580693 1.019826 1079.568343 144 1069.704076 1.020479 1091.610657 145 1080.866150 1.021144 1103.720522 146 1092.066780 1.021822 1115.898326 147 1103.305834 1.022513 1128.144459 148 1114.583182 1.023216 1140.459315 149 1125.898694 1.023932 1152.843287 150 1137.252241 1.024660 1165.296773 151 1148.643696 1.025401 1177.820173 152 1160.072935 1.026154 1190.413889 153 1171.539832 1.026921 1203.078325 154 1183.044263 1.027699 1215.813886 155 1194.586108 1.028491 1228.620981 156 1206.165245 1.029295 1241.500020 157 1217.781554 1.030112 1254.451414 158 1229.434916 1.030942 1267.475579 159 1241.125216 1.031784 1280.572928 160 1252.852335 1.032639 1293.743881 161 1264.616159 1.033506 1306.988855 162 1276.416573 1.034387 1320.308272 163 1288.253465 1.035280 1333.702554 164 1300.126722 1.036185 1347.172126 165 1312.036234 1.037104 1360.717414 166 1323.981890 1.038034 1374.338844 167 1335.963582 1.038978 1388.036845 168 1347.981200 1.039934 1401.811849 169 1360.034639 1.040903 1415.664287 170 1372.123792 1.041885 1429.594592 171 1384.248553 1.042879 1443.603199 172 1396.408819 1.043885 1457.690544 173 1408.604487 1.044904 1471.857065 174 1420.835453 1.045936 1486.103202 175 1433.101616 1.046980 1500.429393 176 1445.402876 1.048037 1514.836083 177 1457.739132 1.049107 1529.323712 178 1470.110286 1.050188 1543.892726 179 1482.516239 1.051283 1558.543571 180 1494.956894 1.052389 1573.276694 181 1507.432155 1.053508 1588.092543 182 1519.941926 1.054640 1602.991568 183 1532.486111 1.055784 1617.974220 184 1545.064618 1.056940 1633.040951 185 1557.677351 1.058109 1648.192214 186 1570.324220 1.059290 1663.428466 187 1583.005131 1.060483 1678.750161 188 1595.719994 1.061689 1694.157758 189 1608.468718 1.062906 1709.651715 190 1621.251213 1.064136 1725.232492 191 1634.067391 1.065379 1740.900550 192 1646.917164 1.066633 1756.656351 193 1659.800443 1.067900 1772.500361 194 1672.717142 1.069178 1788.433043 195 1685.667174 1.070469 1804.454865 196 1698.650455 1.071772 1820.566293 197 1711.666898 1.073087 1836.767797 198 1724.716420 1.074414 1853.059847 199 1737.798937 1.075753 1869.442915 200 1750.914366 1.077104 1885.917473 201 1764.062625 1.078467 1902.483996 202 1777.243632 1.079842 1919.142960 203 1790.457306 1.081229 1935.894840 204 1803.703566 1.082628 1952.740115 205 1816.982332 1.084039 1969.679265 206 1830.293525 1.085461 1986.712771 207 1843.637066 1.086896 2003.841114 208 1857.012876 1.088342 2021.064779 209 1870.420879 1.089800 2038.384249 210 1883.860997 1.091269 2055.800012 211 1897.333154 1.092751 2073.312555 212 1910.837273 1.094244 2090.922367 213 1924.373279 1.095749 2108.629938 214 1937.941097 1.097265 2126.435761 215 1951.540653 1.098794 2144.340328 216 1965.171872 1.100333 2162.344135 217 1978.834682 1.101885 2180.447677 218 1992.529010 1.103448 2198.651452 219 2006.254782 1.105022 2216.955958 220 2020.011928 1.106608 2235.361698 221 2033.800376 1.108206 2253.869171 222 2047.620054 1.109815 2272.478883 223 2061.470893 1.111435 2291.191337 224 2075.352823 1.113067 2310.007040 225 2089.265774 1.114711 2328.926501 226 2103.209677 1.116365 2347.950228 227 2117.184464 1.118031 2367.078732 228 2131.190066 1.119709 2386.312526 229 2145.226416 1.121398 2405.652125 230 2159.293447 1.123098 2425.098043 231 2173.391091 1.124809 2444.650798 232 2187.519283 1.126532 2464.310908 233 2201.677956 1.128266 2484.078895 234 2215.867046 1.130012 2503.955279 235 2230.086487 1.131768 2523.940585 236 2244.336214 1.133536 2544.035338 237 2258.616163 1.135315 2564.240064 238 2272.926271 1.137105 2584.555292 239 2287.266473 1.138906 2604.981553 240 2301.636707 1.140718 2625.519377 241 2316.036911 1.142542 2646.169298 242 2330.467022 1.144377 2666.931851 243 2344.926978 1.146222 2687.807574 244 2359.416717 1.148079 2708.797004 245 2373.936179 1.149947 2729.900682 246 2388.485303 1.151826 2751.119149 247 2403.064029 1.153716 2772.452950 248 2417.672296 1.155617 2793.902630 249 2432.310045 1.157529 2815.468735 250 2446.977216 1.159452 2837.151815 251 2461.673752 1.161386 2858.952420 252 2476.399592 1.163330 2880.871103 253 2491.154680 1.165286 2902.908417 254 2505.938957 1.167253 2925.064919 255 2520.752365 1.169231 2947.341167 256 2535.594848 1.171219 2969.737720 257 2550.466348 1.173219 2992.255140 258 2565.366810 1.175229 3014.893989 259 2580.296176 1.177250 3037.654833 260 2595.254392 1.179283 3060.538239 261 2610.241401 1.181326 3083.544775 262 2625.257148 1.183379 3106.675013 263 2640.301579 1.185444 3129.929524 264 2655.374638 1.187519 3153.308883 265 2670.476273 1.189606 3176.813666 266 2685.606427 1.191703 3200.444451 267 2700.765049 1.193811 3224.201819 268 2715.952084 1.195929 3248.086351 269 2731.167480 1.198059 3272.098632 270 2746.411184 1.200199 3296.239247 271 2761.683142 1.202350 3320.508784 272 2776.983304 1.204511 3344.907832 273 2792.311618 1.206684 3369.436984 274 2807.668030 1.208867 3394.096832 275 2823.052491 1.211061 3418.887973 276 2838.464950 1.213265 3443.811005 277 2853.905354 1.215481 3468.866526 278 2869.373655 1.217707 3494.055138 279 2884.869802 1.219943 3519.377445 280 2900.393744 1.222191 3544.834053 281 2915.945432 1.224449 3570.425569 282 2931.524817 1.226717 3596.152602 283 2947.131850 1.228997 3622.015766 284 2962.766482 1.231287 3648.015672 285 2978.428663 1.233588 3674.152937 286 2994.118346 1.235899 3700.428179 287 3009.835483 1.238221 3726.842017 288 3025.580025 1.240554 3753.395074 289 3041.351926 1.242897 3780.087974 290 3057.151137 1.245251 3806.921343 291 3072.977611 1.247616 3833.895808 292 3088.831303 1.249991 3861.012001 293 3104.712164 1.252377 3888.270554 294 3120.620149 1.254774 3915.672102 295 3136.555211 1.257181 3943.217280 296 3152.517305 1.259599 3970.906728 297 3168.506385 1.262027 3998.741088 298 3184.522405 1.264466 4026.721001 299 3200.565320 1.266916 4054.847114 300 3216.635086 1.269376 4083.120073 301 3232.731656 1.271847 4111.540529 302 3248.854988 1.274329 4140.109133 303 3265.005036 1.276821 4168.826538 304 3281.181756 1.279324 4197.693403 305 3297.385104 1.281837 4226.710383 306 3313.615037 1.284361 4255.878141 307 3329.871512 1.286896 4285.197339 308 3346.154484 1.289441 4314.668642 309 3362.463911 1.291997 4344.292717 310 3378.799750 1.294563 4374.070233 311 3395.161959 1.297140 4404.001863 312 3411.550495 1.299728 4434.088280 313 3427.965315 1.302327 4464.330160 314 3444.406378 1.304936 4494.728182 315 3460.873642 1.307555 4525.283026 316 3477.367066 1.310185 4555.995376 317 3493.886607 1.312826 4586.865917 318 3510.432225 1.315478 4617.895335 319 3527.003879 1.318140 4649.084322 320 3543.601527 1.320813 4680.433569 321 3560.225129 1.323496 4711.943771 322 3576.874646 1.326190 4743.615624 323 3593.550035 1.328895 4775.449828 324 3610.251258 1.331610 4807.447084 325 3626.978274 1.334336 4839.608095 326 3643.731044 1.337073 4871.933568 327 3660.509528 1.339820 4904.424211 328 3677.313687 1.342578 4937.080735 329 3694.143482 1.345347 4969.903853 330 3710.998873 1.348126 5002.894281 331 3727.879822 1.350916 5036.052736 332 3744.786291 1.353717 5069.379938 333 3761.718240 1.356528 5102.876611 334 3778.675632 1.359350 5136.543480 335 3795.658428 1.362183 5170.381271 336 3812.666590 1.365026 5204.390715 337 3829.700081 1.367881 5238.572544 338 3846.758863 1.370746 5272.927492 339 3863.842899 1.373621 5307.456297 340 3880.952151 1.376507 5342.159698 341 3898.086582 1.379405 5377.038437 342 3915.246155 1.382312 5412.093259 343 3932.430834 1.385231 5447.324910 344 3949.640582 1.388160 5482.734140 345 3966.875362 1.391100 5518.321701 346 3984.135138 1.394051 5554.088346 347 4001.419874 1.397013 5590.034833 348 4018.729534 1.399985 5626.161921 349 4036.064082 1.402968 5662.470371 350 4053.423483 1.405962 5698.960948 351 4070.807700 1.408967 5735.634418 352 4088.216699 1.411983 5772.491551 353 4105.650445 1.415009 5809.533119 354 4123.108901 1.418046 5846.759895 355 4140.592034 1.421095 5884.172656 356 4158.099808 1.424153 5921.772183 357 4175.632189 1.427223 5959.559256 358 4193.189143 1.430304 5997.534660 359 4210.770634 1.433395 6035.699183 360 4228.376630 1.436498 6074.053613 361 4246.007095 1.439611 6112.598743 362 4263.661996 1.442735 6151.335367 363 4281.341299 1.445870 6190.264284 364 4299.044971 1.449016 6229.386292 365 4316.772977 1.452173 6268.702194 366 4334.525286 1.455341 6308.212795 367 4352.301862 1.458520 6347.918903 368 4370.102674 1.461710 6387.821329 369 4387.927688 1.464910 6427.920884 370 4405.776872 1.468122 6468.218386 371 4423.650192 1.471345 6508.714651 372 4441.547617 1.474578 6549.410501 373 4459.469114 1.477823 6590.306759 374 4477.414650 1.481079 6631.404252 375 4495.384194 1.484346 6672.703807 376 4513.377713 1.487623 6714.206258 377 4531.395176 1.490912 6755.912437 378 4549.436550 1.494212 6797.823182 379 4567.501805 1.497523 6839.939332 380 4585.590908 1.500845 6882.261729 381 4603.703828 1.504178 6924.791218 382 4621.840534 1.507523 6967.528648 383 4640.000994 1.510878 7010.474868 384 4658.185179 1.514244 7053.630731 385 4676.393056 1.517622 7096.997093 386 4694.624595 1.521011 7140.574814 387 4712.879765 1.524411 7184.364753 388 4731.158536 1.527822 7228.367775 389 4749.460878 1.531244 7272.584747 390 4767.786759 1.534678 7317.016538 391 4786.136151 1.538123 7361.664022 392 4804.509022 1.541579 7406.528072 393 4822.905342 1.545046 7451.609567 394 4841.325083 1.548524 7496.909387 395 4859.768214 1.552014 7542.428416 396 4878.234705 1.555515 7588.167541 397 4896.724527 1.559027 7634.127650 398 4915.237651 1.562551 7680.309635 399 4933.774048 1.566086 7726.714391 400 4952.333687 1.569632 7773.342816 401 4970.916541 1.573190 7820.195810 402 4989.522579 1.576759 7867.274276 403 5008.151774 1.580339 7914.579121 404 5026.804097 1.583931 7962.111253 405 5045.479518 1.587534 8009.871584 406 5064.178009 1.591149 8057.861030 407 5082.899543 1.594775 8106.080507 408 5101.644090 1.598412 8154.530937 409 5120.411622 1.602061 8203.213242 410 5139.202112 1.605722 8252.128349 411 5158.015531 1.609394 8301.277188 412 5176.851851 1.613077 8350.660689 413 5195.711045 1.616772 8400.279789 414 5214.593084 1.620478 8450.135426 415 5233.497942 1.624196 8500.228540 416 5252.425591 1.627926 8550.560075 417 5271.376002 1.631667 8601.130978 418 5290.349150 1.635420 8651.942199 419 5309.345006 1.639184 8702.994690 420 5328.363544 1.642960 8754.289408 421 5347.404737 1.646748 8805.827311 422 5366.468557 1.650547 8857.609361 423 5385.554978 1.654358 8909.636523 424 5404.663974 1.658181 8961.909764 425 5423.795516 1.662015 9014.430054 426 5442.949580 1.665861 9067.198369 427 5462.126138 1.669719 9120.215684 428 5481.325165 1.673589 9173.482980 429 5500.546633 1.677470 9227.001239 430 5519.790517 1.681363 9280.771447 431 5539.056791 1.685268 9334.794593 432 5558.345428 1.689185 9389.071669 433 5577.656403 1.693113 9443.603671 434 5596.989690 1.697054 9498.391596 435 5616.345264 1.701006 9553.436446 436 5635.723097 1.704970 9608.739225 437 5655.123166 1.708946 9664.300940 438 5674.545445 1.712934 9720.122602 439 5693.989908 1.716934 9776.205225 440 5713.456529 1.720946 9832.549826 441 5732.945285 1.724970 9889.157424 442 5752.456149 1.729006 9946.029043 443 5771.989096 1.733053 10003.165708 444 5791.544103 1.737113 10060.568450 445 5811.121143 1.741185 10118.238301 446 5830.720192 1.745269 10176.176295 447 5850.341226 1.749365 10234.383473 448 5869.984219 1.753473 10292.860877 449 5889.649147 1.757594 10351.609551 450 5909.335987 1.761726 10410.630544 451 5929.044713 1.765870 10469.924908 452 5948.775300 1.770027 10529.493697 453 5968.527726 1.774196 10589.337971 454 5988.301966 1.778377 10649.458789 455 6008.097996 1.782570 10709.857217 456 6027.915791 1.786776 10770.534322 457 6047.755328 1.790994 10831.491175 458 6067.616584 1.795224 10892.728852 459 6087.499534 1.799466 10954.248429 460 6107.404155 1.803721 11016.050987 461 6127.330423 1.807988 11078.137611 462 6147.278315 1.812267 11140.509387 463 6167.247807 1.816559 11203.167407 464 6187.238876 1.820863 11266.112765 465 6207.251499 1.825179 11329.346558 466 6227.285652 1.829508 11392.869887 467 6247.341313 1.833850 11456.683855 468 6267.418458 1.838203 11520.789571 469 6287.517064 1.842570 11585.188144 470 6307.637109 1.846948 11649.880690 471 6327.778570 1.851340 11714.868325 472 6347.941424 1.855744 11780.152170 473 6368.125648 1.860160 11845.733350 474 6388.331220 1.864589 11911.612991 475 6408.558117 1.869031 11977.792226 476 6428.806316 1.873485 12044.272188 477 6449.075796 1.877952 12111.054015 478 6469.366534 1.882431 12178.138848 479 6489.678507 1.886924 12245.527832 480 6510.011695 1.891429 12313.222116 481 6530.366073 1.895946 12381.222850 482 6550.741621 1.900477 12449.531189 483 6571.138317 1.905020 12518.148293 484 6591.556138 1.909576 12587.075322 485 6611.995062 1.914144 12656.313443 486 6632.455069 1.918726 12725.863824 487 6652.936136 1.923320 12795.727637 488 6673.438241 1.927928 12865.906059 489 6693.961364 1.932548 12936.400269 490 6714.505482 1.937181 13007.211449 491 6735.070574 1.941827 13078.340786 492 6755.656619 1.946486 13149.789470 493 6776.263595 1.951158 13221.558695 494 6796.891481 1.955843 13293.649657 495 6817.540257 1.960540 13366.063558 496 6838.209900 1.965251 13438.801601 497 6858.900390 1.969975 13511.864994 498 6879.611706 1.974712 13585.254948 499 6900.343827 1.979463 13658.972679 500 6921.096732 1.984226 13733.019404 T(K) Qrot Qvib Qrv 2.725 5.760070 1.000000 5.760070 5.000 10.303791 1.000000 10.303791 9.375 20.124393 1.000000 20.124393 18.750 50.816067 1.000000 50.816067 37.500 142.156530 1.000000 142.156539 75.000 402.079386 1.000314 402.205759 150.000 1137.252241 1.024660 1165.296773 225.000 2089.265774 1.114711 2328.926501 300.000 3216.635086 1.269376 4083.120073 500.000 6921.096732 1.984226 13733.019404 Rotational partition function up to T=36 K, inclusive, is computed as a direct sum using the predicted energies up to J=72 and Ka=8 (Brünken et al, ApJ 697 (2009) 880). The predicted energies are reported in the CDMS catalog (Endres et al. 2016). For temperatures from 37 K up, the classical approximation is considered using the rotational constants from Brünken et al, ApJ 697 (2009) 880. For more details, see the text. Fundamental vibrational energies are used to compute the vibrational partition function with the harmonic approximation. The data are taken from the ab initio calculations [CCSD(T)/cc-pVQZ(all) level of theory] provided by Mladenovic & Lewerenz, Chem. Phys. 343 (2008) 129, Table 7. The nuclear spin degeneracy is assumed as 1.