benzene+CONH2+SH C7H7NOS
B_0b42d1fb9e · SMILES NC(=O)c1ccccc1S · InChIKey RIDMSOMIFFTEJO-UHFFFAOYSA-N
Cheap level done analytic check agrees
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
45 vibrational modes; imaginary modes negative. Shift = ωB97X − B3LYP.
Band heights are not computed for this molecule yet (no dipole derivatives); positions only, at unit height. High wavenumbers on the left; the table below is the same data.
| # | B3LYP (cm⁻¹) | ωB97X (cm⁻¹) | shift |
|---|---|---|---|
| 1 | 67.8 | 99.7 | +31.8 |
| 2 | 120.7 | 137.4 | +16.7 |
| 3 | 207.1 | 220.7 | +13.6 |
| 4 | 231.3 | 245.1 | +13.8 |
| 5 | 295.0 | 305.4 | +10.4 |
| 6 | 361.6 | 366.4 | +4.8 |
| 7 | 394.8 | 417.6 | +22.8 |
| 8 | 409.9 | 435.2 | +25.3 |
| 9 | 433.4 | 447.8 | +14.4 |
| 10 | 442.6 | 459.7 | +17.1 |
| 11 | 494.1 | 509.4 | +15.4 |
| 12 | 540.5 | 551.8 | +11.3 |
| 13 | 574.6 | 594.5 | +19.8 |
| 14 | 634.7 | 644.8 | +10.0 |
| 15 | 685.8 | 695.5 | +9.8 |
| 16 | 712.9 | 732.1 | +19.2 |
| 17 | 762.0 | 775.4 | +13.4 |
| 18 | 787.9 | 798.5 | +10.6 |
| 19 | 804.4 | 823.0 | +18.6 |
| 20 | 885.0 | 907.1 | +22.2 |
| 21 | 932.9 | 969.7 | +36.8 |
| 22 | 963.0 | 993.3 | +30.3 |
| 23 | 992.1 | 1021.7 | +29.6 |
| 24 | 1070.2 | 1084.4 | +14.2 |
| 25 | 1082.3 | 1095.1 | +12.8 |
| 26 | 1111.9 | 1129.6 | +17.8 |
| 27 | 1147.5 | 1164.7 | +17.2 |
| 28 | 1179.8 | 1189.3 | +9.6 |
| 29 | 1201.7 | 1197.0 | -4.8 |
| 30 | 1307.1 | 1295.5 | -11.6 |
| 31 | 1330.0 | 1315.3 | -14.7 |
| 32 | 1385.8 | 1410.2 | +24.4 |
| 33 | 1475.9 | 1488.4 | +12.5 |
| 34 | 1515.7 | 1534.2 | +18.5 |
| 35 | 1614.1 | 1648.0 | +33.8 |
| 36 | 1640.2 | 1658.8 | +18.5 |
| 37 | 1651.8 | 1688.3 | +36.5 |
| 38 | 1750.7 | 1781.8 | +31.2 |
| 39 | 2593.7 | 2640.2 | +46.5 |
| 40 | 3187.9 | 3231.1 | +43.2 |
| 41 | 3196.8 | 3240.9 | +44.1 |
| 42 | 3204.8 | 3248.5 | +43.8 |
| 43 | 3215.9 | 3259.1 | +43.2 |
| 44 | 3581.8 | 3629.5 | +47.8 |
| 45 | 3702.7 | 3751.3 | +48.6 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 3 cm⁻¹.
Provenance
- Releases: none yet
- Entered the corpus as: cores with one or two substituents, enumerated from the parents (layer B)
- Run: ubuntu-32gb-hel1-21, 2026-09-25 20:45:06 → 2026-09-25 21:14:05, 1739 s, peak 3.1 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest