pyridine+CHO+vinyl C8H7NO
B_0801dcb071 · SMILES C=Cc1cccnc1C=O · InChIKey GVFNULKARJSJJQ-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 | 69.1 | 65.9 | -3.1 |
| 2 | 89.0 | 112.3 | +23.2 |
| 3 | 170.8 | 186.7 | +15.9 |
| 4 | 223.2 | 230.5 | +7.3 |
| 5 | 266.2 | 262.6 | -3.6 |
| 6 | 275.2 | 285.0 | +9.8 |
| 7 | 399.9 | 402.2 | +2.3 |
| 8 | 441.6 | 449.1 | +7.5 |
| 9 | 480.7 | 487.3 | +6.6 |
| 10 | 515.3 | 523.6 | +8.4 |
| 11 | 586.2 | 589.6 | +3.5 |
| 12 | 671.3 | 678.0 | +6.7 |
| 13 | 679.7 | 688.9 | +9.2 |
| 14 | 757.8 | 765.5 | +7.7 |
| 15 | 774.5 | 783.2 | +8.8 |
| 16 | 839.5 | 849.4 | +9.9 |
| 17 | 884.9 | 894.1 | +9.3 |
| 18 | 947.7 | 973.8 | +26.1 |
| 19 | 963.1 | 982.6 | +19.5 |
| 20 | 999.5 | 1020.8 | +21.2 |
| 21 | 1035.6 | 1050.1 | +14.5 |
| 22 | 1044.6 | 1054.8 | +10.2 |
| 23 | 1056.8 | 1057.9 | +1.1 |
| 24 | 1098.7 | 1107.4 | +8.8 |
| 25 | 1132.3 | 1143.9 | +11.6 |
| 26 | 1205.9 | 1194.7 | -11.2 |
| 27 | 1243.7 | 1258.8 | +15.1 |
| 28 | 1307.5 | 1315.0 | +7.5 |
| 29 | 1339.4 | 1320.5 | -18.9 |
| 30 | 1348.1 | 1351.0 | +2.9 |
| 31 | 1415.8 | 1420.2 | +4.5 |
| 32 | 1446.6 | 1461.9 | +15.3 |
| 33 | 1485.0 | 1494.0 | +8.9 |
| 34 | 1501.9 | 1520.4 | +18.5 |
| 35 | 1603.8 | 1639.4 | +35.7 |
| 36 | 1639.6 | 1679.6 | +39.9 |
| 37 | 1702.4 | 1735.1 | +32.7 |
| 38 | 1799.4 | 1834.2 | +34.8 |
| 39 | 2967.9 | 3017.8 | +49.8 |
| 40 | 3167.5 | 3206.3 | +38.8 |
| 41 | 3178.8 | 3221.8 | +43.0 |
| 42 | 3203.2 | 3246.4 | +43.2 |
| 43 | 3218.1 | 3261.2 | +43.1 |
| 44 | 3233.2 | 3279.6 | +46.4 |
| 45 | 3252.7 | 3295.9 | +43.2 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 28 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 02:39:07 → 2026-09-26 03:02:10, 1383 s, peak 2.78 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest