benzene+CN C7H5N
B_3100da3761 · SMILES N#Cc1ccccc1 · InChIKey JFDZBHWFFUWGJE-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
33 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 | 147.0 | 167.9 | +20.9 |
| 2 | 164.4 | 187.7 | +23.3 |
| 3 | 392.0 | 411.0 | +19.0 |
| 4 | 411.0 | 422.6 | +11.5 |
| 5 | 465.4 | 469.0 | +3.6 |
| 6 | 558.3 | 575.1 | +16.8 |
| 7 | 569.6 | 582.9 | +13.3 |
| 8 | 638.3 | 643.1 | +4.7 |
| 9 | 704.0 | 716.3 | +12.3 |
| 10 | 774.5 | 781.9 | +7.3 |
| 11 | 777.2 | 792.3 | +15.1 |
| 12 | 861.1 | 881.1 | +20.0 |
| 13 | 941.3 | 966.1 | +24.8 |
| 14 | 975.9 | 1008.7 | +32.8 |
| 15 | 1007.5 | 1025.7 | +18.3 |
| 16 | 1017.9 | 1035.6 | +17.7 |
| 17 | 1055.9 | 1063.8 | +7.9 |
| 18 | 1113.0 | 1119.2 | +6.3 |
| 19 | 1197.4 | 1188.4 | -9.0 |
| 20 | 1211.5 | 1212.1 | +0.6 |
| 21 | 1227.1 | 1246.3 | +19.3 |
| 22 | 1338.5 | 1306.6 | -32.0 |
| 23 | 1367.7 | 1362.7 | -5.1 |
| 24 | 1491.8 | 1503.2 | +11.4 |
| 25 | 1540.6 | 1553.5 | +12.8 |
| 26 | 1633.2 | 1665.3 | +32.1 |
| 27 | 1660.1 | 1697.7 | +37.7 |
| 28 | 2349.4 | 2388.8 | +39.4 |
| 29 | 3191.5 | 3233.6 | +42.1 |
| 30 | 3202.8 | 3244.8 | +42.0 |
| 31 | 3210.1 | 3252.0 | +41.9 |
| 32 | 3220.1 | 3261.8 | +41.7 |
| 33 | 3222.9 | 3264.6 | +41.7 |
Provenance
- Releases: none yet
- Entered the corpus as: cores with one or two substituents, enumerated from the parents (layer B)
- Run: ubuntu-32gb-hel1-2, 2026-10-05 22:26:17 → 2026-10-05 22:38:21, 724 s, peak 1.71 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest