benzene+OCH3+SH C7H8OS
B_10bab624bc · SMILES COc1ccccc1S · InChIKey DSCJETUEDFKYGN-UHFFFAOYSA-N
Cheap level done
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)
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 | 68.8 | 101.2 | +32.3 |
| 2 | 85.6 | 160.2 | +74.6 |
| 3 | 149.9 | 228.7 | +78.7 |
| 4 | 206.0 | 230.4 | +24.4 |
| 5 | 240.6 | 258.8 | +18.2 |
| 6 | 294.1 | 289.3 | -4.8 |
| 7 | 297.5 | 302.8 | +5.3 |
| 8 | 404.9 | 412.6 | +7.8 |
| 9 | 453.1 | 471.5 | +18.4 |
| 10 | 486.8 | 494.6 | +7.8 |
| 11 | 553.6 | 566.2 | +12.6 |
| 12 | 586.2 | 591.2 | +4.9 |
| 13 | 694.2 | 704.4 | +10.2 |
| 14 | 720.8 | 745.0 | +24.2 |
| 15 | 760.1 | 773.4 | +13.3 |
| 16 | 806.4 | 815.7 | +9.3 |
| 17 | 852.6 | 882.6 | +30.0 |
| 18 | 920.0 | 955.0 | +35.0 |
| 19 | 922.9 | 958.6 | +35.7 |
| 20 | 966.8 | 997.9 | +31.2 |
| 21 | 1067.9 | 1084.5 | +16.6 |
| 22 | 1071.9 | 1086.4 | +14.6 |
| 23 | 1108.2 | 1129.8 | +21.6 |
| 24 | 1166.5 | 1177.5 | +11.0 |
| 25 | 1185.2 | 1186.8 | +1.6 |
| 26 | 1198.0 | 1194.1 | -4.0 |
| 27 | 1221.1 | 1223.4 | +2.2 |
| 28 | 1289.4 | 1294.8 | +5.4 |
| 29 | 1318.6 | 1325.3 | +6.7 |
| 30 | 1357.2 | 1338.1 | -19.1 |
| 31 | 1484.9 | 1492.5 | +7.6 |
| 32 | 1504.1 | 1512.7 | +8.6 |
| 33 | 1520.6 | 1524.7 | +4.1 |
| 34 | 1530.9 | 1539.3 | +8.3 |
| 35 | 1540.9 | 1555.7 | +14.7 |
| 36 | 1637.3 | 1672.5 | +35.2 |
| 37 | 1646.6 | 1684.1 | +37.5 |
| 38 | 2717.6 | 2764.1 | +46.5 |
| 39 | 3030.8 | 3066.5 | +35.6 |
| 40 | 3092.2 | 3140.1 | +48.0 |
| 41 | 3159.4 | 3202.7 | +43.2 |
| 42 | 3186.9 | 3230.4 | +43.5 |
| 43 | 3195.6 | 3239.1 | +43.5 |
| 44 | 3211.1 | 3254.2 | +43.1 |
| 45 | 3225.7 | 3270.7 | +45.0 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 3 cm⁻¹; wb97x max |Δω| 17 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-hel1-18, 2026-09-26 20:51:27 → 2026-09-26 21:12:50, 1282 s, peak 2.66 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest