pyridine+CHO+vinyl C8H7NO
B_07f1917382 · SMILES C=CC(=O)c1ccccn1 · InChIKey XLHDKOPRDYEEQY-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)
45 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 | 29.5 | 62.4 | +32.9 |
| 2 | 110.9 | 146.8 | +36.0 |
| 3 | 154.5 | 173.3 | +18.8 |
| 4 | 196.9 | 205.2 | +8.3 |
| 5 | 298.5 | 309.7 | +11.1 |
| 6 | 400.4 | 408.4 | +8.1 |
| 7 | 400.6 | 417.5 | +16.9 |
| 8 | 425.1 | 436.5 | +11.4 |
| 9 | 525.5 | 536.5 | +11.0 |
| 10 | 546.3 | 556.0 | +9.7 |
| 11 | 603.1 | 608.9 | +5.8 |
| 12 | 639.0 | 643.6 | +4.6 |
| 13 | 745.4 | 759.2 | +13.9 |
| 14 | 750.4 | 760.0 | +9.6 |
| 15 | 769.3 | 779.9 | +10.6 |
| 16 | 859.0 | 871.1 | +12.0 |
| 17 | 933.3 | 952.1 | +18.8 |
| 18 | 985.3 | 999.9 | +14.6 |
| 19 | 992.4 | 1012.8 | +20.4 |
| 20 | 1014.8 | 1029.0 | +14.2 |
| 21 | 1018.9 | 1044.5 | +25.5 |
| 22 | 1022.0 | 1045.9 | +23.9 |
| 23 | 1056.8 | 1072.6 | +15.8 |
| 24 | 1073.3 | 1084.7 | +11.4 |
| 25 | 1119.3 | 1131.1 | +11.8 |
| 26 | 1149.4 | 1162.3 | +12.9 |
| 27 | 1182.3 | 1175.7 | -6.6 |
| 28 | 1307.9 | 1283.0 | -25.0 |
| 29 | 1326.6 | 1332.6 | +6.0 |
| 30 | 1334.7 | 1340.1 | +5.5 |
| 31 | 1348.7 | 1363.6 | +14.9 |
| 32 | 1452.5 | 1458.1 | +5.6 |
| 33 | 1477.4 | 1492.5 | +15.2 |
| 34 | 1516.5 | 1534.2 | +17.7 |
| 35 | 1627.2 | 1661.8 | +34.6 |
| 36 | 1640.2 | 1680.2 | +39.9 |
| 37 | 1692.0 | 1718.3 | +26.3 |
| 38 | 1734.9 | 1777.7 | +42.8 |
| 39 | 3166.9 | 3207.7 | +40.8 |
| 40 | 3174.5 | 3217.6 | +43.1 |
| 41 | 3182.1 | 3226.2 | +44.1 |
| 42 | 3197.3 | 3239.8 | +42.5 |
| 43 | 3216.0 | 3258.3 | +42.4 |
| 44 | 3244.5 | 3288.1 | +43.6 |
| 45 | 3291.4 | 3335.3 | +44.0 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 27 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 17:41:45 → 2026-09-27 18:07:55, 1569 s, peak 2.84 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest