pyrrole+vinyl C6H7N
B_16194573ac · SMILES C=Cc1ccc[nH]1 · InChIKey MZNSQRLUUXWLSB-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)
36 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 | 85.3 | 111.8 | +26.5 |
| 2 | 217.4 | 227.4 | +10.0 |
| 3 | 235.0 | 238.5 | +3.5 |
| 4 | 457.9 | 477.6 | +19.6 |
| 5 | 478.3 | 507.8 | +29.5 |
| 6 | 585.7 | 600.0 | +14.4 |
| 7 | 624.8 | 641.7 | +17.0 |
| 8 | 657.4 | 663.4 | +6.0 |
| 9 | 710.8 | 740.3 | +29.5 |
| 10 | 739.1 | 750.8 | +11.7 |
| 11 | 805.5 | 831.6 | +26.1 |
| 12 | 868.2 | 895.4 | +27.2 |
| 13 | 871.4 | 900.7 | +29.3 |
| 14 | 895.4 | 916.4 | +21.1 |
| 15 | 971.3 | 978.7 | +7.4 |
| 16 | 1024.3 | 1046.5 | +22.3 |
| 17 | 1047.8 | 1053.0 | +5.3 |
| 18 | 1071.2 | 1073.5 | +2.3 |
| 19 | 1125.1 | 1133.5 | +8.4 |
| 20 | 1154.5 | 1162.3 | +7.8 |
| 21 | 1274.8 | 1282.8 | +8.0 |
| 22 | 1311.9 | 1325.2 | +13.3 |
| 23 | 1342.3 | 1346.1 | +3.8 |
| 24 | 1443.5 | 1455.3 | +11.8 |
| 25 | 1470.5 | 1495.4 | +24.9 |
| 26 | 1478.9 | 1498.4 | +19.5 |
| 27 | 1512.8 | 1526.0 | +13.2 |
| 28 | 1609.2 | 1628.7 | +19.4 |
| 29 | 1713.1 | 1751.4 | +38.3 |
| 30 | 3158.8 | 3198.2 | +39.4 |
| 31 | 3168.5 | 3213.7 | +45.2 |
| 32 | 3245.0 | 3289.6 | +44.6 |
| 33 | 3251.4 | 3291.5 | +40.1 |
| 34 | 3263.8 | 3304.2 | +40.3 |
| 35 | 3281.5 | 3321.9 | +40.4 |
| 36 | 3669.5 | 3715.9 | +46.4 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 6 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, 2026-09-26 20:08:05 → 2026-09-26 20:17:30, 564 s, peak 1.89 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest