quinoline+OH C9H7NO
B_0eba31ad8c · SMILES Oc1ccc2cccnc2c1 · InChIKey XCRPPAPDRUBKRJ-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 | 123.7 | 139.4 | +15.6 |
| 2 | 187.9 | 198.3 | +10.4 |
| 3 | 297.3 | 310.1 | +12.8 |
| 4 | 301.2 | 311.7 | +10.5 |
| 5 | 406.6 | 430.1 | +23.5 |
| 6 | 418.3 | 434.5 | +16.3 |
| 7 | 428.8 | 470.8 | +42.1 |
| 8 | 480.5 | 486.1 | +5.6 |
| 9 | 485.9 | 493.4 | +7.5 |
| 10 | 542.5 | 547.0 | +4.5 |
| 11 | 555.3 | 567.3 | +12.0 |
| 12 | 629.5 | 633.2 | +3.7 |
| 13 | 665.2 | 683.5 | +18.3 |
| 14 | 737.6 | 741.9 | +4.4 |
| 15 | 777.9 | 792.7 | +14.8 |
| 16 | 784.4 | 793.1 | +8.7 |
| 17 | 793.9 | 811.1 | +17.2 |
| 18 | 850.4 | 868.8 | +18.4 |
| 19 | 863.6 | 880.9 | +17.3 |
| 20 | 935.6 | 943.1 | +7.5 |
| 21 | 959.9 | 988.2 | +28.4 |
| 22 | 969.7 | 988.6 | +18.9 |
| 23 | 980.0 | 993.7 | +13.7 |
| 24 | 987.6 | 1019.4 | +31.8 |
| 25 | 1062.5 | 1069.9 | +7.3 |
| 26 | 1144.1 | 1147.7 | +3.6 |
| 27 | 1169.7 | 1158.8 | -10.9 |
| 28 | 1200.1 | 1202.1 | +2.0 |
| 29 | 1216.0 | 1235.7 | +19.7 |
| 30 | 1260.9 | 1257.3 | -3.5 |
| 31 | 1280.6 | 1290.0 | +9.4 |
| 32 | 1336.3 | 1333.4 | -2.9 |
| 33 | 1380.7 | 1379.1 | -1.6 |
| 34 | 1408.6 | 1418.3 | +9.6 |
| 35 | 1430.9 | 1436.6 | +5.8 |
| 36 | 1498.2 | 1511.7 | +13.5 |
| 37 | 1513.6 | 1535.1 | +21.5 |
| 38 | 1570.0 | 1598.3 | +28.3 |
| 39 | 1627.0 | 1661.8 | +34.8 |
| 40 | 1656.8 | 1689.4 | +32.6 |
| 41 | 1683.1 | 1724.3 | +41.2 |
| 42 | 3158.6 | 3202.7 | +44.1 |
| 43 | 3180.9 | 3225.1 | +44.2 |
| 44 | 3185.4 | 3228.8 | +43.4 |
| 45 | 3193.1 | 3236.9 | +43.9 |
| 46 | 3212.7 | 3255.8 | +43.1 |
| 47 | 3219.9 | 3262.5 | +42.6 |
| 48 | 3744.9 | 3784.1 | +39.2 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 4 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-hel1-16, 2026-09-26 16:16:01 → 2026-09-26 16:44:06, 1684 s, peak 3.17 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest