pyridine+OCH3+vinyl C8H9NO
B_0818345f69 · SMILES C=Cc1cc(OC)ccn1 · InChIKey JDCZVPGVCBQBDL-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)
51 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 | 52.1 | 35.7 | -16.4 |
| 2 | 104.3 | 117.8 | +13.5 |
| 3 | 168.1 | 174.2 | +6.1 |
| 4 | 178.8 | 175.5 | -3.3 |
| 5 | 230.1 | 230.2 | +0.1 |
| 6 | 273.3 | 282.7 | +9.4 |
| 7 | 291.3 | 299.6 | +8.3 |
| 8 | 431.0 | 439.2 | +8.2 |
| 9 | 451.5 | 456.3 | +4.8 |
| 10 | 483.1 | 487.6 | +4.5 |
| 11 | 552.3 | 558.4 | +6.1 |
| 12 | 563.5 | 571.6 | +8.1 |
| 13 | 577.5 | 581.4 | +3.9 |
| 14 | 693.3 | 708.4 | +15.0 |
| 15 | 759.2 | 766.5 | +7.2 |
| 16 | 792.7 | 802.2 | +9.5 |
| 17 | 845.8 | 867.4 | +21.6 |
| 18 | 863.3 | 879.1 | +15.7 |
| 19 | 930.9 | 946.0 | +15.1 |
| 20 | 937.0 | 958.6 | +21.6 |
| 21 | 980.5 | 1006.9 | +26.5 |
| 22 | 1007.4 | 1017.8 | +10.4 |
| 23 | 1050.7 | 1060.6 | +9.9 |
| 24 | 1066.8 | 1072.5 | +5.7 |
| 25 | 1088.3 | 1103.1 | +14.8 |
| 26 | 1114.8 | 1123.7 | +8.9 |
| 27 | 1184.0 | 1187.8 | +3.8 |
| 28 | 1211.6 | 1216.8 | +5.3 |
| 29 | 1230.7 | 1236.6 | +5.9 |
| 30 | 1298.4 | 1285.5 | -13.0 |
| 31 | 1313.8 | 1304.8 | -9.0 |
| 32 | 1343.4 | 1343.7 | +0.4 |
| 33 | 1356.2 | 1366.5 | +10.3 |
| 34 | 1454.0 | 1469.3 | +15.2 |
| 35 | 1474.8 | 1481.7 | +6.8 |
| 36 | 1503.9 | 1513.9 | +10.0 |
| 37 | 1521.7 | 1531.6 | +9.9 |
| 38 | 1529.8 | 1535.0 | +5.2 |
| 39 | 1536.1 | 1550.0 | +14.0 |
| 40 | 1618.6 | 1655.9 | +37.3 |
| 41 | 1647.1 | 1684.0 | +36.9 |
| 42 | 1714.7 | 1747.8 | +33.1 |
| 43 | 3034.0 | 3069.4 | +35.5 |
| 44 | 3096.5 | 3144.0 | +47.5 |
| 45 | 3164.6 | 3206.5 | +41.9 |
| 46 | 3167.7 | 3207.6 | +39.8 |
| 47 | 3172.4 | 3215.9 | +43.5 |
| 48 | 3188.3 | 3233.4 | +45.1 |
| 49 | 3226.7 | 3269.8 | +43.1 |
| 50 | 3237.4 | 3283.7 | +46.3 |
| 51 | 3247.0 | 3291.4 | +44.4 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 44 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, 2026-09-27 14:29:12 → 2026-09-27 14:54:57, 1545 s, peak 2.99 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest