pyridine+vinyl+CH3 C8H9N
B_1977518195 · SMILES C=C(C)c1ccncc1 · InChIKey MPMPYHKTFSOUHU-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 | 47.9 | 79.5 | +31.6 |
| 2 | 146.9 | 159.0 | +12.1 |
| 3 | 207.4 | 228.5 | +21.1 |
| 4 | 235.0 | 254.5 | +19.6 |
| 5 | 356.4 | 362.0 | +5.6 |
| 6 | 391.5 | 400.6 | +9.1 |
| 7 | 395.7 | 406.1 | +10.4 |
| 8 | 489.8 | 497.2 | +7.4 |
| 9 | 530.9 | 536.3 | +5.4 |
| 10 | 575.8 | 583.5 | +7.7 |
| 11 | 686.1 | 690.3 | +4.2 |
| 12 | 709.4 | 718.0 | +8.5 |
| 13 | 754.5 | 764.1 | +9.6 |
| 14 | 773.4 | 784.9 | +11.5 |
| 15 | 851.8 | 862.9 | +11.2 |
| 16 | 886.3 | 897.6 | +11.3 |
| 17 | 933.3 | 956.3 | +23.0 |
| 18 | 948.9 | 961.0 | +12.1 |
| 19 | 979.5 | 998.5 | +19.0 |
| 20 | 992.6 | 1018.6 | +26.0 |
| 21 | 1013.2 | 1024.5 | +11.3 |
| 22 | 1035.6 | 1038.5 | +2.9 |
| 23 | 1084.3 | 1091.6 | +7.3 |
| 24 | 1102.3 | 1109.7 | +7.4 |
| 25 | 1131.9 | 1139.2 | +7.3 |
| 26 | 1155.0 | 1163.4 | +8.5 |
| 27 | 1261.4 | 1249.8 | -11.6 |
| 28 | 1292.4 | 1265.5 | -26.9 |
| 29 | 1334.6 | 1353.2 | +18.7 |
| 30 | 1371.8 | 1377.2 | +5.4 |
| 31 | 1440.3 | 1450.3 | +10.0 |
| 32 | 1456.1 | 1464.3 | +8.2 |
| 33 | 1471.0 | 1478.9 | +8.0 |
| 34 | 1512.1 | 1519.1 | +7.0 |
| 35 | 1528.0 | 1537.1 | +9.1 |
| 36 | 1545.2 | 1562.1 | +16.8 |
| 37 | 1600.9 | 1636.3 | +35.4 |
| 38 | 1651.7 | 1692.8 | +41.1 |
| 39 | 1710.6 | 1743.1 | +32.5 |
| 40 | 3043.0 | 3079.2 | +36.3 |
| 41 | 3094.2 | 3144.7 | +50.5 |
| 42 | 3135.3 | 3182.5 | +47.2 |
| 43 | 3168.1 | 3211.7 | +43.6 |
| 44 | 3171.0 | 3212.3 | +41.3 |
| 45 | 3173.0 | 3214.7 | +41.6 |
| 46 | 3213.1 | 3257.9 | +44.8 |
| 47 | 3217.4 | 3261.9 | +44.6 |
| 48 | 3250.7 | 3296.0 | +45.3 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 0 cm⁻¹; wb97x max |Δω| 14 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 02:31:07 → 2026-09-27 02:54:30, 1403 s, peak 2.75 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest