pyridine+COOH+vinyl C8H7NO2
B_19c3319693 · SMILES C=Cc1cnccc1C(=O)O · InChIKey CWUAOVJOEDMWFU-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)
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 | 29.1 | 79.8 | +50.7 |
| 2 | 98.7 | 125.2 | +26.5 |
| 3 | 120.1 | 142.0 | +21.9 |
| 4 | 194.0 | 209.1 | +15.1 |
| 5 | 252.1 | 267.1 | +15.0 |
| 6 | 267.5 | 280.3 | +12.8 |
| 7 | 375.7 | 382.1 | +6.4 |
| 8 | 388.2 | 395.2 | +7.0 |
| 9 | 425.0 | 440.8 | +15.8 |
| 10 | 477.8 | 494.0 | +16.2 |
| 11 | 560.7 | 567.1 | +6.3 |
| 12 | 597.3 | 604.5 | +7.2 |
| 13 | 621.5 | 659.2 | +37.8 |
| 14 | 650.0 | 661.5 | +11.5 |
| 15 | 679.8 | 692.5 | +12.7 |
| 16 | 736.6 | 757.1 | +20.5 |
| 17 | 759.2 | 770.2 | +10.9 |
| 18 | 814.8 | 829.9 | +15.1 |
| 19 | 836.0 | 846.1 | +10.1 |
| 20 | 868.4 | 884.9 | +16.6 |
| 21 | 948.4 | 978.1 | +29.7 |
| 22 | 961.3 | 984.7 | +23.4 |
| 23 | 990.9 | 1020.1 | +29.2 |
| 24 | 1025.3 | 1047.5 | +22.2 |
| 25 | 1052.7 | 1058.5 | +5.8 |
| 26 | 1094.6 | 1104.8 | +10.2 |
| 27 | 1121.1 | 1131.2 | +10.2 |
| 28 | 1198.2 | 1209.5 | +11.3 |
| 29 | 1223.8 | 1238.2 | +14.4 |
| 30 | 1245.2 | 1255.4 | +10.2 |
| 31 | 1297.3 | 1268.3 | -28.9 |
| 32 | 1337.2 | 1347.0 | +9.9 |
| 33 | 1352.4 | 1360.7 | +8.3 |
| 34 | 1385.9 | 1409.6 | +23.8 |
| 35 | 1452.4 | 1466.1 | +13.6 |
| 36 | 1471.6 | 1478.7 | +7.1 |
| 37 | 1528.1 | 1546.8 | +18.8 |
| 38 | 1597.0 | 1634.8 | +37.8 |
| 39 | 1634.0 | 1677.4 | +43.4 |
| 40 | 1702.3 | 1735.5 | +33.1 |
| 41 | 1816.9 | 1853.5 | +36.5 |
| 42 | 3168.7 | 3207.3 | +38.7 |
| 43 | 3184.4 | 3227.6 | +43.2 |
| 44 | 3189.1 | 3233.3 | +44.2 |
| 45 | 3229.8 | 3276.4 | +46.6 |
| 46 | 3246.6 | 3290.0 | +43.4 |
| 47 | 3253.1 | 3296.3 | +43.2 |
| 48 | 3698.1 | 3737.7 | +39.6 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 4 cm⁻¹; wb97x max |Δω| 10 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, 2026-09-27 04:02:52 → 2026-09-27 04:33:19, 1826 s, peak 3.25 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest