quinoline-N-oxide C9H7NO
A_aa22880426 · SMILES [O-][n+]1cccc2ccccc21 · InChIKey GIIWGCBLYNDKBO-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 | 136.0 | 154.0 | +18.0 |
| 2 | 182.3 | 199.1 | +16.8 |
| 3 | 263.1 | 276.6 | +13.5 |
| 4 | 322.3 | 332.2 | +9.9 |
| 5 | 431.6 | 446.7 | +15.2 |
| 6 | 480.8 | 491.4 | +10.7 |
| 7 | 488.4 | 494.4 | +6.0 |
| 8 | 496.2 | 501.3 | +5.0 |
| 9 | 562.1 | 570.9 | +8.8 |
| 10 | 581.1 | 598.3 | +17.2 |
| 11 | 597.6 | 603.1 | +5.5 |
| 12 | 648.5 | 664.4 | +15.9 |
| 13 | 740.7 | 751.3 | +10.6 |
| 14 | 742.8 | 753.7 | +10.9 |
| 15 | 783.7 | 799.9 | +16.3 |
| 16 | 805.3 | 811.7 | +6.4 |
| 17 | 808.3 | 823.2 | +14.9 |
| 18 | 873.6 | 891.6 | +18.0 |
| 19 | 892.3 | 910.1 | +17.7 |
| 20 | 902.8 | 913.7 | +10.9 |
| 21 | 957.8 | 993.7 | +36.0 |
| 22 | 973.4 | 1009.5 | +36.0 |
| 23 | 999.7 | 1030.8 | +31.1 |
| 24 | 1047.9 | 1057.8 | +9.9 |
| 25 | 1084.6 | 1088.6 | +4.0 |
| 26 | 1119.9 | 1122.4 | +2.5 |
| 27 | 1170.2 | 1160.0 | -10.2 |
| 28 | 1178.7 | 1176.2 | -2.5 |
| 29 | 1209.3 | 1215.3 | +6.0 |
| 30 | 1248.1 | 1234.3 | -13.7 |
| 31 | 1280.6 | 1286.6 | +5.9 |
| 32 | 1313.4 | 1313.5 | +0.2 |
| 33 | 1368.5 | 1371.5 | +3.0 |
| 34 | 1413.2 | 1416.8 | +3.6 |
| 35 | 1451.3 | 1459.6 | +8.3 |
| 36 | 1489.0 | 1498.5 | +9.5 |
| 37 | 1495.8 | 1507.5 | +11.7 |
| 38 | 1570.1 | 1598.4 | +28.3 |
| 39 | 1619.1 | 1644.4 | +25.3 |
| 40 | 1642.9 | 1677.7 | +34.8 |
| 41 | 1676.6 | 1717.8 | +41.2 |
| 42 | 3187.0 | 3230.0 | +43.0 |
| 43 | 3199.7 | 3242.5 | +42.8 |
| 44 | 3205.7 | 3248.4 | +42.7 |
| 45 | 3212.4 | 3254.8 | +42.5 |
| 46 | 3221.2 | 3263.7 | +42.5 |
| 47 | 3254.4 | 3298.1 | +43.6 |
| 48 | 3267.9 | 3308.8 | +40.9 |
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: layerA2_2026-09-23, layerA2_2026-09-23b, layerA2_2026-09-24, layerA_2026-09-22
- Entered the corpus as: parent molecules chosen by hand (benzene, naphthalene, the PAH cores and their relatives) (layer A)
- Run: ubuntu-32gb-hel1-2, 2026-09-19 01:02:49 → 2026-09-19 01:31:21, 1712 s, peak 3.21 GB, deck 97ed2d67c66b
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest