pyridine+CH3+OH C6H7NO
B_0cb4d08a36 · SMILES Cc1ccc(O)cn1 · InChIKey DHLUJPLHLZJUBW-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)
39 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 | -55.4 | -19.1 | +36.4 |
| 2 | 140.0 | 153.2 | +13.2 |
| 3 | 311.1 | 318.7 | +7.6 |
| 4 | 334.8 | 358.7 | +23.9 |
| 5 | 345.6 | 402.0 | +56.4 |
| 6 | 422.2 | 430.8 | +8.6 |
| 7 | 431.2 | 444.1 | +12.9 |
| 8 | 490.3 | 495.1 | +4.9 |
| 9 | 523.4 | 536.3 | +12.9 |
| 10 | 654.1 | 659.0 | +4.9 |
| 11 | 738.4 | 754.0 | +15.7 |
| 12 | 758.3 | 766.0 | +7.7 |
| 13 | 831.2 | 851.5 | +20.3 |
| 14 | 868.9 | 879.8 | +10.9 |
| 15 | 926.4 | 942.1 | +15.7 |
| 16 | 947.5 | 975.6 | +28.1 |
| 17 | 1007.5 | 1012.2 | +4.7 |
| 18 | 1038.7 | 1046.9 | +8.2 |
| 19 | 1072.3 | 1079.0 | +6.7 |
| 20 | 1161.9 | 1160.5 | -1.4 |
| 21 | 1202.6 | 1209.3 | +6.8 |
| 22 | 1269.1 | 1280.6 | +11.6 |
| 23 | 1311.2 | 1303.8 | -7.3 |
| 24 | 1322.3 | 1321.1 | -1.2 |
| 25 | 1332.2 | 1337.2 | +5.0 |
| 26 | 1434.0 | 1444.5 | +10.5 |
| 27 | 1465.7 | 1482.7 | +17.0 |
| 28 | 1515.3 | 1523.7 | +8.3 |
| 29 | 1517.4 | 1524.1 | +6.7 |
| 30 | 1541.7 | 1562.1 | +20.4 |
| 31 | 1636.4 | 1671.5 | +35.1 |
| 32 | 1662.7 | 1702.2 | +39.5 |
| 33 | 3044.7 | 3080.2 | +35.6 |
| 34 | 3094.0 | 3144.0 | +50.0 |
| 35 | 3155.0 | 3201.0 | +46.0 |
| 36 | 3167.6 | 3211.8 | +44.3 |
| 37 | 3182.3 | 3226.3 | +44.0 |
| 38 | 3195.6 | 3239.9 | +44.4 |
| 39 | 3746.5 | 3787.2 | +40.6 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 80 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 10:07:29 → 2026-09-26 10:19:40, 731 s, peak 2.17 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 1, ωB97X 1
- Source files: corpus factory · manifest