quinoline+OH C9H7NO
B_02b3315726 · SMILES Oc1cccc2cccnc12 · InChIKey MCJGNVYPOGVAJF-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 | 155.9 | 165.3 | +9.3 |
| 2 | 177.9 | 195.4 | +17.5 |
| 3 | 270.9 | 280.2 | +9.3 |
| 4 | 284.5 | 300.7 | +16.2 |
| 5 | 432.3 | 446.2 | +13.9 |
| 6 | 468.5 | 474.5 | +6.0 |
| 7 | 477.5 | 489.9 | +12.4 |
| 8 | 498.7 | 503.6 | +4.9 |
| 9 | 554.9 | 561.8 | +6.9 |
| 10 | 587.3 | 590.4 | +3.2 |
| 11 | 591.9 | 605.0 | +13.1 |
| 12 | 644.5 | 662.6 | +18.1 |
| 13 | 659.8 | 692.5 | +32.7 |
| 14 | 725.2 | 733.4 | +8.2 |
| 15 | 766.5 | 780.2 | +13.7 |
| 16 | 793.1 | 811.6 | +18.5 |
| 17 | 820.0 | 824.1 | +4.1 |
| 18 | 833.6 | 850.9 | +17.2 |
| 19 | 886.7 | 912.4 | +25.8 |
| 20 | 906.1 | 914.9 | +8.8 |
| 21 | 959.9 | 982.9 | +23.0 |
| 22 | 970.3 | 997.9 | +27.6 |
| 23 | 993.1 | 1026.5 | +33.4 |
| 24 | 1055.2 | 1061.1 | +5.9 |
| 25 | 1081.8 | 1093.0 | +11.1 |
| 26 | 1118.5 | 1126.9 | +8.4 |
| 27 | 1169.4 | 1159.1 | -10.3 |
| 28 | 1202.7 | 1201.8 | -0.9 |
| 29 | 1244.7 | 1233.0 | -11.6 |
| 30 | 1263.7 | 1275.7 | +12.0 |
| 31 | 1316.0 | 1310.3 | -5.7 |
| 32 | 1324.3 | 1341.2 | +16.9 |
| 33 | 1409.0 | 1419.4 | +10.4 |
| 34 | 1418.7 | 1425.4 | +6.8 |
| 35 | 1458.5 | 1469.3 | +10.7 |
| 36 | 1489.4 | 1504.5 | +15.1 |
| 37 | 1521.2 | 1540.7 | +19.5 |
| 38 | 1560.3 | 1590.1 | +29.8 |
| 39 | 1631.2 | 1667.4 | +36.2 |
| 40 | 1652.2 | 1682.4 | +30.2 |
| 41 | 1689.4 | 1729.7 | +40.3 |
| 42 | 3173.6 | 3216.9 | +43.4 |
| 43 | 3186.3 | 3229.8 | +43.5 |
| 44 | 3188.1 | 3231.2 | +43.1 |
| 45 | 3202.8 | 3245.8 | +43.0 |
| 46 | 3214.3 | 3257.2 | +42.9 |
| 47 | 3220.4 | 3262.7 | +42.4 |
| 48 | 3553.4 | 3597.4 | +44.1 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 5 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, 2026-09-27 13:51:46 → 2026-09-27 14:23:11, 1885 s, peak 3.39 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest