quinoline+COOH C10H7NO2
B_09cd76b64e · SMILES O=C(O)c1cnc2ccccc2c1 · InChIKey DJXNJVFEFSWHLY-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)
54 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 | 58.3 | 94.3 | +36.0 |
| 2 | 86.8 | 105.1 | +18.3 |
| 3 | 162.1 | 174.5 | +12.4 |
| 4 | 191.3 | 198.1 | +6.8 |
| 5 | 244.6 | 261.4 | +16.8 |
| 6 | 335.1 | 339.2 | +4.1 |
| 7 | 362.9 | 371.8 | +8.9 |
| 8 | 409.6 | 424.4 | +14.8 |
| 9 | 483.1 | 496.1 | +13.0 |
| 10 | 493.3 | 504.5 | +11.2 |
| 11 | 517.2 | 524.5 | +7.4 |
| 12 | 534.2 | 538.4 | +4.3 |
| 13 | 594.7 | 600.3 | +5.6 |
| 14 | 602.8 | 633.6 | +30.9 |
| 15 | 633.4 | 638.3 | +5.0 |
| 16 | 652.6 | 677.4 | +24.8 |
| 17 | 716.5 | 726.8 | +10.3 |
| 18 | 759.6 | 772.8 | +13.2 |
| 19 | 781.6 | 791.1 | +9.5 |
| 20 | 783.9 | 800.2 | +16.3 |
| 21 | 806.4 | 822.4 | +16.0 |
| 22 | 888.5 | 906.1 | +17.6 |
| 23 | 898.9 | 909.5 | +10.6 |
| 24 | 952.5 | 976.3 | +23.9 |
| 25 | 975.4 | 997.8 | +22.4 |
| 26 | 983.2 | 1000.3 | +17.1 |
| 27 | 990.5 | 1005.6 | +15.1 |
| 28 | 1003.6 | 1034.4 | +30.8 |
| 29 | 1046.1 | 1057.1 | +11.1 |
| 30 | 1109.0 | 1118.4 | +9.4 |
| 31 | 1156.4 | 1158.0 | +1.6 |
| 32 | 1183.1 | 1173.5 | -9.7 |
| 33 | 1200.4 | 1217.9 | +17.5 |
| 34 | 1246.5 | 1249.3 | +2.8 |
| 35 | 1267.4 | 1274.9 | +7.5 |
| 36 | 1294.5 | 1303.9 | +9.4 |
| 37 | 1373.1 | 1367.3 | -5.8 |
| 38 | 1397.9 | 1409.7 | +11.8 |
| 39 | 1408.8 | 1416.7 | +7.9 |
| 40 | 1417.9 | 1427.2 | +9.3 |
| 41 | 1471.9 | 1492.3 | +20.4 |
| 42 | 1509.4 | 1527.3 | +17.9 |
| 43 | 1548.3 | 1576.4 | +28.2 |
| 44 | 1618.2 | 1652.7 | +34.5 |
| 45 | 1658.5 | 1688.3 | +29.7 |
| 46 | 1675.4 | 1721.7 | +46.3 |
| 47 | 1822.1 | 1858.2 | +36.1 |
| 48 | 3183.3 | 3226.6 | +43.3 |
| 49 | 3194.6 | 3237.3 | +42.7 |
| 50 | 3197.5 | 3241.1 | +43.5 |
| 51 | 3209.4 | 3251.8 | +42.3 |
| 52 | 3216.0 | 3259.6 | +43.6 |
| 53 | 3222.7 | 3265.3 | +42.6 |
| 54 | 3697.4 | 3737.4 | +40.0 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 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-hel1-16, 2026-09-26 05:45:10 → 2026-09-26 06:29:11, 2641 s, peak 3.92 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest