benzene+CH3+OH C7H8O
B_188d8de09c · SMILES Cc1ccc(O)cc1 · InChIKey IWDCLRJOBJJRNH-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)
42 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 | 26.5 | 91.5 | +65.0 |
| 2 | 146.9 | 159.2 | +12.4 |
| 3 | 306.2 | 313.8 | +7.6 |
| 4 | 333.3 | 348.7 | +15.5 |
| 5 | 353.2 | 421.8 | +68.5 |
| 6 | 422.7 | 434.8 | +12.1 |
| 7 | 427.1 | 436.6 | +9.5 |
| 8 | 466.4 | 469.8 | +3.4 |
| 9 | 522.0 | 532.6 | +10.6 |
| 10 | 658.8 | 661.9 | +3.1 |
| 11 | 710.5 | 729.1 | +18.6 |
| 12 | 748.0 | 755.0 | +7.0 |
| 13 | 809.4 | 831.3 | +21.9 |
| 14 | 837.5 | 855.4 | +17.9 |
| 15 | 857.8 | 867.3 | +9.5 |
| 16 | 927.8 | 952.4 | +24.6 |
| 17 | 956.4 | 985.9 | +29.5 |
| 18 | 1016.3 | 1022.1 | +5.8 |
| 19 | 1035.2 | 1040.3 | +5.1 |
| 20 | 1076.1 | 1087.4 | +11.3 |
| 21 | 1140.9 | 1138.9 | -2.0 |
| 22 | 1207.7 | 1205.4 | -2.3 |
| 23 | 1208.9 | 1221.7 | +12.8 |
| 24 | 1241.2 | 1256.5 | +15.4 |
| 25 | 1305.8 | 1319.3 | +13.5 |
| 26 | 1349.8 | 1328.7 | -21.0 |
| 27 | 1381.0 | 1375.2 | -5.8 |
| 28 | 1444.6 | 1457.4 | +12.8 |
| 29 | 1478.7 | 1493.6 | +14.8 |
| 30 | 1516.3 | 1524.1 | +7.8 |
| 31 | 1530.1 | 1538.7 | +8.6 |
| 32 | 1568.9 | 1585.8 | +16.9 |
| 33 | 1651.3 | 1685.1 | +33.8 |
| 34 | 1680.4 | 1717.3 | +36.9 |
| 35 | 3038.1 | 3074.0 | +35.9 |
| 36 | 3089.7 | 3140.1 | +50.4 |
| 37 | 3120.0 | 3167.6 | +47.6 |
| 38 | 3161.9 | 3206.3 | +44.4 |
| 39 | 3176.6 | 3220.4 | +43.8 |
| 40 | 3185.5 | 3229.5 | +44.0 |
| 41 | 3213.4 | 3256.4 | +43.0 |
| 42 | 3750.5 | 3790.1 | +39.6 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 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-hel1-21, 2026-09-27 02:15:53 → 2026-09-27 02:31:07, 913 s, peak 2.37 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest