quinoline+OH C9H7NO
B_0399263529 · SMILES Oc1ccnc2ccccc12 · InChIKey PMZDQRJGMBOQBF-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)
48 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 | 101.8 | 129.5 | +27.8 |
| 2 | 173.8 | 192.1 | +18.3 |
| 3 | 262.3 | 271.9 | +9.5 |
| 4 | 272.4 | 309.9 | +37.5 |
| 5 | 301.7 | 351.5 | +49.8 |
| 6 | 435.7 | 451.9 | +16.2 |
| 7 | 480.4 | 486.4 | +6.0 |
| 8 | 482.9 | 493.0 | +10.1 |
| 9 | 494.7 | 501.4 | +6.8 |
| 10 | 532.5 | 538.8 | +6.2 |
| 11 | 582.0 | 586.2 | +4.2 |
| 12 | 598.9 | 612.9 | +13.9 |
| 13 | 655.3 | 671.3 | +16.0 |
| 14 | 729.9 | 737.6 | +7.7 |
| 15 | 764.0 | 778.1 | +14.1 |
| 16 | 787.9 | 807.5 | +19.6 |
| 17 | 823.6 | 828.1 | +4.4 |
| 18 | 852.2 | 868.7 | +16.5 |
| 19 | 866.5 | 892.8 | +26.3 |
| 20 | 890.8 | 900.9 | +10.1 |
| 21 | 942.7 | 971.7 | +28.9 |
| 22 | 979.2 | 1002.6 | +23.3 |
| 23 | 997.6 | 1030.3 | +32.7 |
| 24 | 1049.1 | 1055.4 | +6.3 |
| 25 | 1066.9 | 1077.7 | +10.7 |
| 26 | 1119.7 | 1126.2 | +6.4 |
| 27 | 1170.6 | 1167.1 | -3.5 |
| 28 | 1199.0 | 1198.6 | -0.4 |
| 29 | 1217.6 | 1229.4 | +11.8 |
| 30 | 1256.7 | 1253.7 | -3.0 |
| 31 | 1310.1 | 1311.2 | +1.2 |
| 32 | 1321.9 | 1326.6 | +4.8 |
| 33 | 1388.3 | 1396.0 | +7.7 |
| 34 | 1410.7 | 1419.7 | +9.0 |
| 35 | 1441.5 | 1452.8 | +11.3 |
| 36 | 1482.3 | 1492.2 | +9.8 |
| 37 | 1512.0 | 1531.0 | +19.0 |
| 38 | 1565.0 | 1593.4 | +28.3 |
| 39 | 1619.7 | 1655.4 | +35.7 |
| 40 | 1664.3 | 1690.3 | +25.9 |
| 41 | 1683.3 | 1727.8 | +44.4 |
| 42 | 3149.6 | 3198.0 | +48.4 |
| 43 | 3163.7 | 3207.6 | +43.9 |
| 44 | 3192.0 | 3234.8 | +42.8 |
| 45 | 3207.1 | 3249.8 | +42.7 |
| 46 | 3221.5 | 3264.4 | +42.9 |
| 47 | 3225.8 | 3268.8 | +42.9 |
| 48 | 3765.2 | 3804.8 | +39.6 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 0 cm⁻¹; wb97x max |Δω| 5 cm⁻¹.
Provenance
- Releases: layerB_interim_2026-09-25
- Entered the corpus as: cores with one or two substituents, enumerated from the parents (layer B)
- Run: ubuntu-32gb-hel1-18, 2026-09-25 13:30:09 → 2026-09-25 14:00:44, 1834 s, peak 3.28 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest