pyridine+OH+OCH3 C6H7NO2
B_1b617b5ca4 · SMILES COc1cccnc1O · InChIKey LKIMDXQLHFCXQF-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)
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 | 77.7 | 106.2 | +28.5 |
| 2 | 168.3 | 186.6 | +18.3 |
| 3 | 223.0 | 231.7 | +8.6 |
| 4 | 239.6 | 255.4 | +15.8 |
| 5 | 325.3 | 335.8 | +10.5 |
| 6 | 357.4 | 364.9 | +7.5 |
| 7 | 470.2 | 484.6 | +14.4 |
| 8 | 487.6 | 538.4 | +50.9 |
| 9 | 533.4 | 538.5 | +5.1 |
| 10 | 556.7 | 564.7 | +8.0 |
| 11 | 580.8 | 593.8 | +13.1 |
| 12 | 593.3 | 597.0 | +3.7 |
| 13 | 740.2 | 763.5 | +23.3 |
| 14 | 779.6 | 789.6 | +10.0 |
| 15 | 794.7 | 806.5 | +11.8 |
| 16 | 879.5 | 884.5 | +5.0 |
| 17 | 915.8 | 939.2 | +23.3 |
| 18 | 956.4 | 985.7 | +29.4 |
| 19 | 1055.7 | 1074.9 | +19.3 |
| 20 | 1099.9 | 1108.5 | +8.6 |
| 21 | 1142.7 | 1149.5 | +6.8 |
| 22 | 1185.9 | 1193.2 | +7.4 |
| 23 | 1207.7 | 1215.5 | +7.8 |
| 24 | 1231.7 | 1233.9 | +2.2 |
| 25 | 1272.3 | 1262.2 | -10.2 |
| 26 | 1332.7 | 1337.8 | +5.1 |
| 27 | 1341.0 | 1350.4 | +9.4 |
| 28 | 1421.0 | 1423.6 | +2.6 |
| 29 | 1491.1 | 1501.0 | +9.9 |
| 30 | 1513.2 | 1527.0 | +13.8 |
| 31 | 1518.7 | 1528.2 | +9.4 |
| 32 | 1525.0 | 1539.8 | +14.8 |
| 33 | 1537.3 | 1549.5 | +12.2 |
| 34 | 1650.8 | 1684.8 | +34.0 |
| 35 | 1652.8 | 1691.1 | +38.3 |
| 36 | 3033.0 | 3068.3 | +35.4 |
| 37 | 3094.8 | 3142.2 | +47.4 |
| 38 | 3164.8 | 3207.7 | +42.8 |
| 39 | 3182.2 | 3225.5 | +43.3 |
| 40 | 3209.8 | 3253.5 | +43.7 |
| 41 | 3224.5 | 3268.5 | +44.0 |
| 42 | 3706.4 | 3744.2 | +37.8 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 7 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, 2026-09-28 06:09:48 → 2026-09-28 06:26:12, 984 s, peak 2.44 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest