pyridine+CHO+vinyl C8H7NO
B_1a89d2e805 · SMILES C=Cc1ncccc1C=O · InChIKey CXFJUEWJYBACQL-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 | 78.3 | 46.9 | -31.5 |
| 2 | 101.2 | 132.4 | +31.2 |
| 3 | 113.8 | 162.7 | +48.9 |
| 4 | 213.4 | 225.4 | +12.0 |
| 5 | 262.1 | 271.6 | +9.5 |
| 6 | 262.3 | 272.6 | +10.4 |
| 7 | 410.9 | 416.2 | +5.3 |
| 8 | 455.4 | 463.5 | +8.1 |
| 9 | 478.6 | 486.9 | +8.3 |
| 10 | 481.5 | 495.4 | +13.9 |
| 11 | 607.3 | 612.6 | +5.3 |
| 12 | 652.2 | 664.1 | +12.0 |
| 13 | 658.6 | 665.1 | +6.5 |
| 14 | 800.0 | 810.7 | +10.7 |
| 15 | 818.3 | 834.1 | +15.7 |
| 16 | 824.3 | 841.9 | +17.6 |
| 17 | 866.6 | 876.5 | +9.8 |
| 18 | 976.7 | 1009.2 | +32.5 |
| 19 | 987.6 | 1010.2 | +22.6 |
| 20 | 998.5 | 1019.0 | +20.6 |
| 21 | 1019.1 | 1029.4 | +10.3 |
| 22 | 1028.0 | 1048.3 | +20.4 |
| 23 | 1044.5 | 1050.2 | +5.7 |
| 24 | 1101.4 | 1109.9 | +8.5 |
| 25 | 1115.5 | 1125.4 | +9.9 |
| 26 | 1195.1 | 1195.6 | +0.4 |
| 27 | 1240.7 | 1263.3 | +22.6 |
| 28 | 1309.4 | 1274.0 | -35.4 |
| 29 | 1331.3 | 1335.9 | +4.7 |
| 30 | 1353.7 | 1355.3 | +1.5 |
| 31 | 1438.1 | 1448.5 | +10.4 |
| 32 | 1457.8 | 1468.4 | +10.7 |
| 33 | 1491.5 | 1507.7 | +16.3 |
| 34 | 1496.9 | 1516.1 | +19.2 |
| 35 | 1607.6 | 1641.2 | +33.6 |
| 36 | 1638.7 | 1680.8 | +42.1 |
| 37 | 1704.7 | 1737.9 | +33.2 |
| 38 | 1784.2 | 1818.2 | +34.0 |
| 39 | 2978.3 | 3030.8 | +52.5 |
| 40 | 3168.9 | 3212.0 | +43.1 |
| 41 | 3179.8 | 3217.9 | +38.0 |
| 42 | 3208.7 | 3253.9 | +45.2 |
| 43 | 3211.3 | 3255.0 | +43.6 |
| 44 | 3225.4 | 3268.4 | +43.0 |
| 45 | 3272.4 | 3315.8 | +43.4 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 50 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-hel1-18, 2026-09-28 05:48:24 → 2026-09-28 06:09:47, 1283 s, peak 2.75 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest