pyridine+CH3+OCH3 C7H9NO
B_0cd01dba4e · SMILES COc1cccnc1C · InChIKey QRCUQLANPHYVEH-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)
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 | 92.6 | 121.1 | +28.5 |
| 2 | 134.0 | 180.4 | +46.4 |
| 3 | 160.0 | 200.7 | +40.8 |
| 4 | 225.5 | 235.9 | +10.4 |
| 5 | 244.7 | 269.5 | +24.8 |
| 6 | 307.6 | 321.6 | +13.9 |
| 7 | 330.3 | 339.4 | +9.2 |
| 8 | 465.6 | 476.9 | +11.3 |
| 9 | 502.0 | 508.5 | +6.4 |
| 10 | 529.1 | 536.2 | +7.0 |
| 11 | 567.4 | 581.2 | +13.8 |
| 12 | 596.2 | 600.5 | +4.3 |
| 13 | 743.0 | 757.2 | +14.2 |
| 14 | 761.4 | 771.5 | +10.0 |
| 15 | 811.6 | 826.8 | +15.1 |
| 16 | 860.3 | 867.4 | +7.1 |
| 17 | 918.5 | 938.6 | +20.0 |
| 18 | 965.0 | 995.1 | +30.1 |
| 19 | 999.3 | 1011.1 | +11.8 |
| 20 | 1068.1 | 1082.6 | +14.5 |
| 21 | 1069.9 | 1087.3 | +17.4 |
| 22 | 1102.8 | 1111.6 | +8.7 |
| 23 | 1161.4 | 1167.6 | +6.2 |
| 24 | 1184.9 | 1194.3 | +9.4 |
| 25 | 1215.1 | 1218.0 | +2.9 |
| 26 | 1228.4 | 1226.8 | -1.7 |
| 27 | 1279.5 | 1272.1 | -7.4 |
| 28 | 1315.0 | 1321.3 | +6.3 |
| 29 | 1347.5 | 1344.6 | -2.9 |
| 30 | 1432.6 | 1446.9 | +14.3 |
| 31 | 1478.3 | 1490.1 | +11.8 |
| 32 | 1497.4 | 1512.1 | +14.7 |
| 33 | 1508.2 | 1519.1 | +10.9 |
| 34 | 1512.2 | 1527.8 | +15.6 |
| 35 | 1521.2 | 1531.4 | +10.1 |
| 36 | 1521.3 | 1534.5 | +13.2 |
| 37 | 1535.4 | 1545.8 | +10.4 |
| 38 | 1632.0 | 1669.0 | +37.0 |
| 39 | 1642.4 | 1679.7 | +37.3 |
| 40 | 3025.6 | 3061.5 | +35.9 |
| 41 | 3051.4 | 3087.2 | +35.8 |
| 42 | 3084.9 | 3132.8 | +47.9 |
| 43 | 3101.2 | 3151.7 | +50.5 |
| 44 | 3160.2 | 3203.2 | +42.9 |
| 45 | 3160.5 | 3206.4 | +45.9 |
| 46 | 3176.3 | 3219.8 | +43.5 |
| 47 | 3202.7 | 3246.6 | +43.9 |
| 48 | 3225.0 | 3269.7 | +44.6 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 35 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-hel1-16, 2026-09-26 11:29:54 → 2026-09-26 11:52:10, 1336 s, peak 2.7 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest