pyridine+vinyl+CONH2 C8H8N2O
B_16760ae42b · SMILES C=Cc1cnccc1C(N)=O · InChIKey LHXLXDLPKMTDIB-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)
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 | 57.0 | 90.4 | +33.4 |
| 2 | 107.2 | 122.4 | +15.3 |
| 3 | 117.1 | 133.8 | +16.8 |
| 4 | 186.0 | 199.0 | +13.1 |
| 5 | 229.9 | 239.1 | +9.2 |
| 6 | 265.6 | 271.0 | +5.4 |
| 7 | 362.7 | 369.2 | +6.6 |
| 8 | 372.0 | 377.9 | +5.9 |
| 9 | 393.3 | 420.8 | +27.5 |
| 10 | 416.7 | 435.4 | +18.7 |
| 11 | 484.3 | 495.8 | +11.4 |
| 12 | 558.9 | 568.0 | +9.1 |
| 13 | 575.2 | 589.6 | +14.4 |
| 14 | 599.6 | 610.3 | +10.6 |
| 15 | 634.9 | 643.3 | +8.4 |
| 16 | 677.1 | 686.6 | +9.5 |
| 17 | 740.8 | 753.6 | +12.7 |
| 18 | 749.0 | 759.2 | +10.2 |
| 19 | 818.6 | 834.1 | +15.6 |
| 20 | 833.2 | 843.4 | +10.2 |
| 21 | 867.3 | 881.3 | +14.0 |
| 22 | 941.7 | 970.5 | +28.9 |
| 23 | 959.7 | 976.8 | +17.1 |
| 24 | 985.7 | 1013.9 | +28.3 |
| 25 | 1020.7 | 1033.7 | +13.0 |
| 26 | 1053.9 | 1057.1 | +3.2 |
| 27 | 1093.8 | 1106.1 | +12.3 |
| 28 | 1113.6 | 1124.9 | +11.3 |
| 29 | 1131.3 | 1142.0 | +10.7 |
| 30 | 1218.1 | 1229.7 | +11.6 |
| 31 | 1243.3 | 1239.2 | -4.1 |
| 32 | 1293.8 | 1263.9 | -29.9 |
| 33 | 1336.3 | 1344.5 | +8.3 |
| 34 | 1360.0 | 1360.5 | +0.5 |
| 35 | 1371.1 | 1396.9 | +25.8 |
| 36 | 1453.5 | 1467.7 | +14.3 |
| 37 | 1474.5 | 1479.3 | +4.9 |
| 38 | 1527.8 | 1546.2 | +18.4 |
| 39 | 1595.9 | 1633.0 | +37.1 |
| 40 | 1633.5 | 1658.6 | +25.1 |
| 41 | 1642.6 | 1678.3 | +35.8 |
| 42 | 1707.1 | 1740.5 | +33.4 |
| 43 | 1785.9 | 1818.0 | +32.1 |
| 44 | 3170.5 | 3209.3 | +38.8 |
| 45 | 3178.8 | 3222.4 | +43.6 |
| 46 | 3186.4 | 3230.8 | +44.4 |
| 47 | 3210.7 | 3255.5 | +44.7 |
| 48 | 3215.2 | 3261.4 | +46.2 |
| 49 | 3252.2 | 3295.8 | +43.6 |
| 50 | 3579.0 | 3627.2 | +48.1 |
| 51 | 3701.3 | 3749.8 | +48.5 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 3 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, 2026-09-28 09:52:07 → 2026-09-28 10:25:44, 2016 s, peak 3.32 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest