pyridine+ C5H5N
P3c_6e858b26e5 · SMILES c1ccncc1 · InChIKey JUJWROOIHBZHMG-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
27 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 | 294.9 | 373.9 | +79.0 |
| 2 | 397.6 | 409.5 | +11.9 |
| 3 | 546.1 | 585.8 | +39.7 |
| 4 | 566.6 | 602.9 | +36.3 |
| 5 | 591.5 | 630.2 | +38.8 |
| 6 | 627.4 | 644.7 | +17.3 |
| 7 | 736.4 | 757.7 | +21.3 |
| 8 | 919.5 | 953.0 | +33.5 |
| 9 | 968.7 | 979.4 | +10.6 |
| 10 | 969.9 | 1001.0 | +31.1 |
| 11 | 1006.9 | 1042.3 | +35.4 |
| 12 | 1030.0 | 1044.0 | +14.0 |
| 13 | 1079.1 | 1084.4 | +5.3 |
| 14 | 1081.0 | 1092.8 | +11.8 |
| 15 | 1180.3 | 1185.2 | +4.9 |
| 16 | 1182.9 | 1187.3 | +4.3 |
| 17 | 1284.4 | 1270.0 | -14.4 |
| 18 | 1331.3 | 1334.4 | +3.0 |
| 19 | 1457.0 | 1479.1 | +22.1 |
| 20 | 1481.6 | 1492.1 | +10.6 |
| 21 | 1538.9 | 1567.9 | +29.0 |
| 22 | 1624.8 | 1668.3 | +43.5 |
| 23 | 3212.0 | 3253.6 | +41.6 |
| 24 | 3215.7 | 3256.3 | +40.7 |
| 25 | 3222.9 | 3262.8 | +39.9 |
| 26 | 3233.7 | 3273.6 | +40.0 |
| 27 | 3236.9 | 3277.1 | +40.2 |
Provenance
- Releases: none yet
- Entered the corpus as: pool 3, chosen by rule (decision 54): cations of finished parents (layer P3c)
- Run: ubuntu-32gb-hel1-2, 2026-10-13 21:13:30 → 2026-10-13 21:25:27, 717 s, peak 1.26 GB, deck 37f37863836d
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest