quinoline+CH3 C10H9N
B_16a32cf21e · SMILES Cc1ccnc2ccccc12 · InChIKey MUDSDYNRBDKLGK-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)
54 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 | 132.9 | 142.8 | +9.9 |
| 2 | 163.1 | 189.0 | +25.9 |
| 3 | 184.9 | 207.9 | +23.0 |
| 4 | 249.5 | 257.1 | +7.6 |
| 5 | 276.5 | 280.7 | +4.2 |
| 6 | 429.6 | 441.9 | +12.2 |
| 7 | 457.6 | 464.0 | +6.4 |
| 8 | 483.5 | 490.4 | +6.9 |
| 9 | 487.1 | 496.9 | +9.9 |
| 10 | 528.6 | 532.6 | +4.0 |
| 11 | 569.1 | 578.3 | +9.2 |
| 12 | 575.1 | 579.3 | +4.1 |
| 13 | 647.4 | 662.1 | +14.7 |
| 14 | 718.3 | 725.7 | +7.4 |
| 15 | 777.0 | 786.1 | +9.1 |
| 16 | 803.9 | 820.0 | +16.1 |
| 17 | 828.0 | 832.1 | +4.1 |
| 18 | 859.7 | 872.1 | +12.3 |
| 19 | 872.2 | 883.7 | +11.5 |
| 20 | 888.7 | 906.8 | +18.1 |
| 21 | 963.2 | 992.6 | +29.4 |
| 22 | 979.2 | 1010.1 | +30.9 |
| 23 | 998.0 | 1010.5 | +12.5 |
| 24 | 1002.2 | 1027.1 | +25.0 |
| 25 | 1050.1 | 1055.9 | +5.8 |
| 26 | 1076.8 | 1083.9 | +7.1 |
| 27 | 1088.5 | 1089.0 | +0.6 |
| 28 | 1108.4 | 1114.2 | +5.7 |
| 29 | 1171.0 | 1172.1 | +1.2 |
| 30 | 1193.8 | 1189.9 | -3.9 |
| 31 | 1256.0 | 1246.5 | -9.4 |
| 32 | 1279.9 | 1292.1 | +12.2 |
| 33 | 1294.4 | 1299.3 | +4.8 |
| 34 | 1359.6 | 1350.4 | -9.2 |
| 35 | 1400.8 | 1409.4 | +8.6 |
| 36 | 1434.1 | 1442.9 | +8.8 |
| 37 | 1442.8 | 1456.5 | +13.7 |
| 38 | 1469.8 | 1477.0 | +7.2 |
| 39 | 1510.7 | 1518.8 | +8.1 |
| 40 | 1513.2 | 1528.6 | +15.3 |
| 41 | 1525.8 | 1536.0 | +10.2 |
| 42 | 1562.8 | 1591.9 | +29.0 |
| 43 | 1623.8 | 1660.8 | +37.0 |
| 44 | 1652.5 | 1683.0 | +30.4 |
| 45 | 1673.9 | 1714.8 | +40.9 |
| 46 | 3045.5 | 3081.5 | +36.0 |
| 47 | 3097.6 | 3148.5 | +50.9 |
| 48 | 3133.6 | 3180.8 | +47.1 |
| 49 | 3156.4 | 3200.7 | +44.3 |
| 50 | 3185.5 | 3228.4 | +42.9 |
| 51 | 3194.2 | 3238.2 | +44.0 |
| 52 | 3197.8 | 3241.1 | +43.3 |
| 53 | 3209.8 | 3253.7 | +43.8 |
| 54 | 3219.1 | 3262.1 | +42.9 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 11 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, 2026-09-28 11:20:32 → 2026-09-28 11:57:24, 2212 s, peak 3.5 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest