quinoline+OH C9H7NO
B_001ea7d3a5 · SMILES Oc1ccc2ncccc2c1 · InChIKey OVYWMEWYEJLIER-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 | 127.4 | 138.9 | +11.5 |
| 2 | 178.2 | 193.6 | +15.4 |
| 3 | 301.6 | 310.4 | +8.8 |
| 4 | 307.9 | 321.1 | +13.3 |
| 5 | 390.9 | 429.5 | +38.6 |
| 6 | 416.3 | 439.7 | +23.4 |
| 7 | 433.1 | 454.6 | +21.5 |
| 8 | 468.8 | 473.7 | +5.0 |
| 9 | 487.6 | 495.3 | +7.6 |
| 10 | 548.8 | 553.9 | +5.2 |
| 11 | 556.0 | 570.1 | +14.1 |
| 12 | 630.5 | 633.7 | +3.2 |
| 13 | 653.8 | 668.9 | +15.1 |
| 14 | 743.0 | 747.2 | +4.3 |
| 15 | 779.1 | 793.5 | +14.4 |
| 16 | 784.7 | 794.5 | +9.8 |
| 17 | 797.0 | 816.1 | +19.1 |
| 18 | 849.1 | 871.3 | +22.1 |
| 19 | 856.2 | 874.9 | +18.8 |
| 20 | 927.2 | 935.0 | +7.8 |
| 21 | 957.1 | 976.4 | +19.3 |
| 22 | 978.7 | 987.5 | +8.9 |
| 23 | 980.2 | 1010.5 | +30.3 |
| 24 | 989.2 | 1021.2 | +32.0 |
| 25 | 1061.6 | 1068.7 | +7.0 |
| 26 | 1145.1 | 1142.9 | -2.2 |
| 27 | 1166.3 | 1169.0 | +2.7 |
| 28 | 1203.6 | 1190.5 | -13.1 |
| 29 | 1215.8 | 1238.8 | +22.9 |
| 30 | 1271.2 | 1275.8 | +4.6 |
| 31 | 1280.3 | 1283.5 | +3.2 |
| 32 | 1325.3 | 1325.5 | +0.2 |
| 33 | 1385.7 | 1384.6 | -1.2 |
| 34 | 1404.8 | 1413.6 | +8.8 |
| 35 | 1431.2 | 1439.2 | +8.0 |
| 36 | 1491.1 | 1506.0 | +14.9 |
| 37 | 1520.1 | 1539.5 | +19.5 |
| 38 | 1568.0 | 1597.6 | +29.6 |
| 39 | 1624.0 | 1659.2 | +35.2 |
| 40 | 1657.0 | 1688.4 | +31.4 |
| 41 | 1683.7 | 1725.9 | +42.2 |
| 42 | 3160.7 | 3205.9 | +45.2 |
| 43 | 3162.7 | 3206.7 | +44.0 |
| 44 | 3181.0 | 3224.8 | +43.9 |
| 45 | 3209.6 | 3252.5 | +42.9 |
| 46 | 3209.8 | 3252.9 | +43.1 |
| 47 | 3225.0 | 3267.7 | +42.7 |
| 48 | 3746.7 | 3786.0 | +39.3 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 7 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 05:05:02 → 2026-09-25 05:34:42, 1780 s, peak 3.22 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest