pyridine+CH3+OCH3 C7H9NO
B_04f049ae58 · SMILES COc1ccc(C)nc1 · InChIKey LPVVVCBDJJRLHT-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)
48 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 | 15.2 | -75.9 | -91.1 |
| 2 | 85.1 | 93.2 | +8.2 |
| 3 | 145.4 | 159.3 | +13.9 |
| 4 | 226.6 | 232.5 | +5.9 |
| 5 | 251.2 | 234.0 | -17.2 |
| 6 | 345.0 | 350.7 | +5.8 |
| 7 | 354.0 | 364.9 | +10.8 |
| 8 | 434.8 | 449.2 | +14.4 |
| 9 | 444.9 | 449.5 | +4.6 |
| 10 | 526.9 | 532.3 | +5.4 |
| 11 | 531.2 | 543.8 | +12.6 |
| 12 | 649.2 | 654.0 | +4.9 |
| 13 | 739.2 | 748.0 | +8.8 |
| 14 | 740.8 | 757.3 | +16.6 |
| 15 | 849.4 | 862.7 | +13.3 |
| 16 | 856.5 | 867.2 | +10.6 |
| 17 | 906.3 | 936.2 | +29.9 |
| 18 | 973.9 | 994.8 | +21.0 |
| 19 | 1007.4 | 1011.3 | +3.9 |
| 20 | 1038.5 | 1048.4 | +10.0 |
| 21 | 1071.7 | 1080.5 | +8.8 |
| 22 | 1077.6 | 1098.2 | +20.7 |
| 23 | 1154.7 | 1152.0 | -2.8 |
| 24 | 1185.4 | 1185.7 | +0.3 |
| 25 | 1219.4 | 1217.9 | -1.5 |
| 26 | 1264.3 | 1268.9 | +4.6 |
| 27 | 1297.3 | 1278.5 | -18.8 |
| 28 | 1326.1 | 1335.8 | +9.7 |
| 29 | 1343.6 | 1350.9 | +7.2 |
| 30 | 1428.4 | 1440.3 | +11.9 |
| 31 | 1434.3 | 1450.9 | +16.5 |
| 32 | 1500.4 | 1502.7 | +2.3 |
| 33 | 1512.2 | 1516.9 | +4.7 |
| 34 | 1516.7 | 1522.5 | +5.9 |
| 35 | 1520.8 | 1523.1 | +2.2 |
| 36 | 1533.8 | 1539.6 | +5.8 |
| 37 | 1552.3 | 1571.0 | +18.6 |
| 38 | 1621.0 | 1656.0 | +35.1 |
| 39 | 1659.7 | 1698.7 | +39.0 |
| 40 | 3028.1 | 3063.7 | +35.6 |
| 41 | 3043.9 | 3079.5 | +35.6 |
| 42 | 3088.1 | 3135.8 | +47.7 |
| 43 | 3093.1 | 3143.3 | +50.1 |
| 44 | 3154.5 | 3200.5 | +46.0 |
| 45 | 3159.4 | 3202.6 | +43.1 |
| 46 | 3188.5 | 3233.0 | +44.5 |
| 47 | 3194.1 | 3240.0 | +45.9 |
| 48 | 3214.2 | 3257.2 | +43.0 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 26 cm⁻¹; wb97x max |Δω| 149 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, 2026-09-25 11:46:36 → 2026-09-25 12:09:33, 1376 s, peak 2.72 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 1
- Source files: corpus factory · manifest