2-phenylpyridine C11H9N
A_b90527ca2d · SMILES c1ccc(-c2ccccn2)cc1 · InChIKey VQGHOUODWALEFC-UHFFFAOYSA-N
Cheap level done imaginary mode confirmedanalytic check agrees
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
57 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 | -37.4 | 29.0 | +66.4 |
| 2 | 96.5 | 111.5 | +14.9 |
| 3 | 177.6 | 189.3 | +11.7 |
| 4 | 225.5 | 235.8 | +10.2 |
| 5 | 335.2 | 339.5 | +4.3 |
| 6 | 405.2 | 415.6 | +10.4 |
| 7 | 417.7 | 427.3 | +9.6 |
| 8 | 432.6 | 436.0 | +3.4 |
| 9 | 447.1 | 459.8 | +12.7 |
| 10 | 566.2 | 574.6 | +8.4 |
| 11 | 622.5 | 626.5 | +3.9 |
| 12 | 637.7 | 641.6 | +3.9 |
| 13 | 652.4 | 657.0 | +4.7 |
| 14 | 702.0 | 711.3 | +9.3 |
| 15 | 750.1 | 763.8 | +13.7 |
| 16 | 761.9 | 771.4 | +9.5 |
| 17 | 771.3 | 778.9 | +7.6 |
| 18 | 823.6 | 838.8 | +15.2 |
| 19 | 854.4 | 870.8 | +16.4 |
| 20 | 896.8 | 909.9 | +13.1 |
| 21 | 932.6 | 956.2 | +23.6 |
| 22 | 972.4 | 996.9 | +24.5 |
| 23 | 976.7 | 1007.3 | +30.5 |
| 24 | 998.9 | 1018.8 | +19.9 |
| 25 | 1006.5 | 1025.0 | +18.4 |
| 26 | 1008.6 | 1030.0 | +21.4 |
| 27 | 1018.2 | 1033.5 | +15.3 |
| 28 | 1042.5 | 1052.5 | +10.0 |
| 29 | 1069.7 | 1080.0 | +10.3 |
| 30 | 1089.3 | 1099.5 | +10.2 |
| 31 | 1116.2 | 1125.9 | +9.7 |
| 32 | 1128.5 | 1136.8 | +8.3 |
| 33 | 1190.0 | 1183.0 | -6.9 |
| 34 | 1194.9 | 1190.5 | -4.3 |
| 35 | 1221.8 | 1225.0 | +3.1 |
| 36 | 1295.7 | 1270.0 | -25.7 |
| 37 | 1310.5 | 1301.2 | -9.4 |
| 38 | 1331.3 | 1338.0 | +6.7 |
| 39 | 1357.8 | 1350.4 | -7.3 |
| 40 | 1372.3 | 1367.4 | -4.9 |
| 41 | 1470.0 | 1481.8 | +11.9 |
| 42 | 1498.4 | 1511.3 | +12.9 |
| 43 | 1518.5 | 1531.4 | +12.9 |
| 44 | 1548.7 | 1567.9 | +19.3 |
| 45 | 1624.7 | 1655.8 | +31.0 |
| 46 | 1643.2 | 1677.7 | +34.4 |
| 47 | 1646.2 | 1687.0 | +40.9 |
| 48 | 1663.6 | 1701.2 | +37.6 |
| 49 | 3165.1 | 3208.7 | +43.6 |
| 50 | 3180.7 | 3223.8 | +43.1 |
| 51 | 3189.4 | 3232.8 | +43.3 |
| 52 | 3191.7 | 3234.8 | +43.1 |
| 53 | 3202.2 | 3245.9 | +43.8 |
| 54 | 3210.0 | 3254.1 | +44.0 |
| 55 | 3215.3 | 3258.4 | +43.1 |
| 56 | 3228.6 | 3274.4 | +45.7 |
| 57 | 3236.2 | 3280.6 | +44.3 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 0 cm⁻¹; wb97x max |Δω| 8 cm⁻¹.
Provenance
- Releases: none yet
- Entered the corpus as: parent molecules chosen by hand (benzene, naphthalene, the PAH cores and their relatives) (layer A)
- Run: ubuntu-32gb-hel1-2, 2026-09-19 02:21:44 → 2026-09-19 02:59:56, 2291 s, peak 3.73 GB, deck 97ed2d67c66b
- Imaginary modes: B3LYP 1, ωB97X 0
- Source files: corpus factory · manifest