quinoline+COOH+ C10H7NO2
P3c_1519881f69 · SMILES O=C(O)c1cccc2ncccc12 · InChIKey RAYMXZBXQCGRGX-UHFFFAOYSA-N
Cheap level done
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 | 45.2 | 88.9 | +43.8 |
| 2 | 82.6 | 101.2 | +18.6 |
| 3 | 162.3 | 176.4 | +14.2 |
| 4 | 184.8 | 202.2 | +17.5 |
| 5 | 196.7 | 207.2 | +10.5 |
| 6 | 327.9 | 336.4 | +8.6 |
| 7 | 348.7 | 352.7 | +4.0 |
| 8 | 386.4 | 404.7 | +18.2 |
| 9 | 397.4 | 429.3 | +31.9 |
| 10 | 430.4 | 432.0 | +1.6 |
| 11 | 472.3 | 465.7 | -6.6 |
| 12 | 503.1 | 511.6 | +8.4 |
| 13 | 525.2 | 535.6 | +10.4 |
| 14 | 589.4 | 604.0 | +14.5 |
| 15 | 624.8 | 634.5 | +9.7 |
| 16 | 666.3 | 696.1 | +29.7 |
| 17 | 701.1 | 715.4 | +14.2 |
| 18 | 736.0 | 743.5 | +7.5 |
| 19 | 759.3 | 778.1 | +18.8 |
| 20 | 812.2 | 824.3 | +12.1 |
| 21 | 822.7 | 827.8 | +5.1 |
| 22 | 847.3 | 860.3 | +13.0 |
| 23 | 863.8 | 871.7 | +7.9 |
| 24 | 969.9 | 987.0 | +17.1 |
| 25 | 991.4 | 1009.4 | +18.0 |
| 26 | 1000.6 | 1011.7 | +11.1 |
| 27 | 1021.1 | 1047.3 | +26.2 |
| 28 | 1024.8 | 1048.5 | +23.7 |
| 29 | 1074.9 | 1088.3 | +13.3 |
| 30 | 1093.5 | 1090.6 | -2.9 |
| 31 | 1148.2 | 1157.5 | +9.2 |
| 32 | 1162.6 | 1172.1 | +9.5 |
| 33 | 1204.0 | 1197.1 | -6.9 |
| 34 | 1232.5 | 1258.6 | +26.1 |
| 35 | 1261.5 | 1265.7 | +4.2 |
| 36 | 1269.4 | 1277.8 | +8.4 |
| 37 | 1357.2 | 1346.5 | -10.7 |
| 38 | 1386.7 | 1378.2 | -8.5 |
| 39 | 1401.8 | 1410.7 | +8.9 |
| 40 | 1424.8 | 1438.2 | +13.5 |
| 41 | 1450.3 | 1468.1 | +17.7 |
| 42 | 1481.0 | 1475.8 | -5.2 |
| 43 | 1484.7 | 1493.8 | +9.1 |
| 44 | 1550.0 | 1577.0 | +27.0 |
| 45 | 1564.0 | 1593.4 | +29.4 |
| 46 | 1611.9 | 1660.7 | +48.8 |
| 47 | 1774.4 | 1834.3 | +59.9 |
| 48 | 3216.8 | 3256.5 | +39.7 |
| 49 | 3230.2 | 3269.3 | +39.1 |
| 50 | 3236.7 | 3275.9 | +39.2 |
| 51 | 3238.8 | 3278.3 | +39.5 |
| 52 | 3247.2 | 3287.4 | +40.2 |
| 53 | 3264.6 | 3306.8 | +42.2 |
| 54 | 3650.5 | 3686.4 | +35.9 |
Provenance
- Releases: none yet
- Entered the corpus as: pool 3, chosen by rule (decision 54): cations of finished parents (layer P3c)
- Run: ubuntu-32gb-hel1-2, 2026-10-10 00:36:12 → 2026-10-10 02:27:59, 6707 s, peak 3.73 GB, deck 37f37863836d
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest