Vibrational transition energies of trans-HCOOH with respect to the respective trans minimum reported as fundamentals in cm−1 and computed with various ab initio methods and PES mentioned in this work as well as experimental values 50,55,61,83,88,89,98 and RMSD with respect to the experimental values. The internal coordinate path Hamiltonian results are abbreviated with an I-prefix.
| PES & method | ν 1 | ν 2 | ν 3 | ν 4 | ν 5 | ν 6 | ν 7 | ν 8 | ν 9 | RMSD |
|---|---|---|---|---|---|---|---|---|---|---|
| 200348 | 3784 | 3134 | 1789 | 1427 | 1317 | 1123 | 632 | 1065 | 677 | 98.7 |
| Harm.48 | ||||||||||
| 200348 | 3551 | 2951 | 1757 | 1389 | 1268 | 1078 | 621 | 1035 | 598 | 23.5 |
| CC-VSCF48 | ||||||||||
| 200720 | 3783 | 3106 | 1836 | 1429 | 1331 | 1144 | 634 | 1078 | 681 | 96.5 |
| Harm.20 | ||||||||||
| 200720 | 3594 | 2949 | 1801 | 1402 | 1291 | 1114 | 628 | 1042 | 643 | 15.29 |
| PT20 | ||||||||||
| 201335 | 3753 | 3081 | 1809 | 1414 | 1318 | 1137 | 629 | 1048 | 670 | 79.7 |
| Harm.35 | ||||||||||
| 201335 | 3505 | 2915 | 1783 | 1376 | 1296 | 1123 | 636 | 1034 | 687 | 29.3 |
| VSCF35 | ||||||||||
| 201335 | 3587 | 2944 | 1775 | 1365 | 1272 | 1102 | 624 | 1027 | 642 | 13.7 |
| VMP235 | ||||||||||
| 201335 | 3542 | 2915 | 1783 | 1377 | 1321/1226 | 1124 | 629 | 1034 | 635 | 30.6 |
| VASCI35 | ||||||||||
| 201335 | 3560 | 2923 | 1776 | 1364 | 1301/1203 | 1101 | 621 | 1027 | 625 | 36.0 |
| VASPT235 | ||||||||||
| 201662 | 3767 | 3092 | 1818 | 1412 | 1323 | 1140 | 632 | 1056 | 673 | 86.3 |
| Harm.62 | ||||||||||
| 201662 | 3551 | 2918 | 1790 | 1383 | 1305 | 1129 | 683 | 1040 | 648 | 28.2 |
| I-VSCF62 | ||||||||||
| 201662 | 3553 | 2917 | 1790 | 1372 | 1289 | 1127 | 657 | 1042 | 633 | 3.4 |
| I-VMP262 | ||||||||||
| 201662 | 3575 | 2939 | 1783 | 1379 | 1222 | 1108 | 627 | 1034 | 641 | 3.1 |
| I-VCI62 | ||||||||||
| 201662 | 3576 | 2938 | 1783 | 1379 | 1304 | 1108 | 627 | 1034 | 639 | 3.8 |
| GENIUSH30 | ||||||||||
| 201662 | 3576 | 2940 | 1783 | 1380 | 1305 | 1108 | 627 | 1035 | 640 | 2.8 |
| CVPT679 | ||||||||||
| 201856 | 3823 | 3014 | 1845 | 1416 | 1288 | 1124 | 655 | 1036 | 520 | 100.6 |
| Harm.56 | ||||||||||
| 201856 | 3567 | 2937 | 1774 | 1375 | 1301 | 1106 | 623 | 1032 | 637 | 3.6 |
| MCTDH56 | ||||||||||
| 201856 | 3568 | 2939 | 1773 | 1374 | 1300 | 1106 | 623 | 1032 | 637 | 3.7 |
| CVPT679 | ||||||||||
| Exp. | 3570.5 | 2942.06 | 1776.83 | 1379.05 | 1306.1 | 1104.85 | 626.17 | 1033.47 | 640.73 |