furan+SH C4H4OS
B_1138fe6f4d · SMILES Sc1ccco1 · InChIKey CMDKYFGIJALPLS-UHFFFAOYSA-N
Cheap level done imaginary mode, second route pending
finite-difference Hessian noisy
finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹). The finite-difference Hessian and the analytic Hessian of the same geometry differ by more than 15 cm⁻¹ on at least one frequency; the numerical route is the noisy one.Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
24 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 | -215.2 | -55.3 | +159.9 |
| 2 | 218.9 | 240.3 | +21.4 |
| 3 | 279.9 | 294.0 | +14.1 |
| 4 | 473.1 | 481.1 | +8.0 |
| 5 | 604.8 | 621.4 | +16.5 |
| 6 | 635.4 | 664.2 | +28.7 |
| 7 | 710.2 | 751.6 | +41.3 |
| 8 | 787.9 | 820.1 | +32.3 |
| 9 | 860.5 | 893.7 | +33.2 |
| 10 | 898.2 | 902.6 | +4.4 |
| 11 | 918.0 | 935.2 | +17.2 |
| 12 | 938.9 | 962.6 | +23.7 |
| 13 | 1038.2 | 1046.5 | +8.3 |
| 14 | 1097.4 | 1110.9 | +13.5 |
| 15 | 1148.4 | 1158.2 | +9.8 |
| 16 | 1209.2 | 1228.3 | +19.1 |
| 17 | 1265.4 | 1276.4 | +10.9 |
| 18 | 1421.4 | 1442.5 | +21.1 |
| 19 | 1521.5 | 1547.6 | +26.1 |
| 20 | 1617.4 | 1641.5 | +24.1 |
| 21 | 2703.8 | 2747.0 | +43.2 |
| 22 | 3267.0 | 3306.8 | +39.8 |
| 23 | 3281.0 | 3321.3 | +40.3 |
| 24 | 3310.4 | 3349.7 | +39.3 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 94 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-hel1-14, 2026-09-27 20:27:16 → 2026-09-27 20:32:54, 337 s, peak 1.42 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 1, ωB97X 1
- Source files: corpus factory · manifest