quinoline+NO2 C9H6N2O2
B_12d5ca3a87 · SMILES O=[N+]([O-])c1cccc2ncccc12 · InChIKey NDDZXHOCOKCNBM-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)
51 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 | 50.7 | 112.9 | +62.2 |
| 2 | 98.3 | 122.3 | +24.0 |
| 3 | 184.4 | 203.8 | +19.3 |
| 4 | 215.5 | 226.6 | +11.1 |
| 5 | 233.4 | 247.7 | +14.3 |
| 6 | 367.2 | 373.2 | +6.0 |
| 7 | 375.3 | 388.6 | +13.3 |
| 8 | 416.5 | 428.1 | +11.6 |
| 9 | 475.3 | 482.1 | +6.8 |
| 10 | 482.4 | 495.6 | +13.2 |
| 11 | 526.5 | 534.0 | +7.6 |
| 12 | 551.2 | 556.4 | +5.2 |
| 13 | 597.5 | 606.1 | +8.6 |
| 14 | 644.0 | 658.4 | +14.4 |
| 15 | 661.1 | 668.5 | +7.4 |
| 16 | 748.8 | 764.3 | +15.5 |
| 17 | 771.6 | 789.6 | +18.0 |
| 18 | 801.0 | 814.3 | +13.4 |
| 19 | 824.5 | 830.5 | +6.0 |
| 20 | 827.1 | 837.3 | +10.2 |
| 21 | 851.8 | 869.7 | +17.9 |
| 22 | 893.9 | 906.6 | +12.7 |
| 23 | 959.6 | 983.7 | +24.1 |
| 24 | 979.6 | 1000.6 | +21.0 |
| 25 | 1003.2 | 1023.2 | +19.9 |
| 26 | 1008.0 | 1031.5 | +23.5 |
| 27 | 1011.3 | 1034.5 | +23.2 |
| 28 | 1073.6 | 1080.5 | +6.9 |
| 29 | 1104.8 | 1112.3 | +7.5 |
| 30 | 1170.3 | 1165.7 | -4.6 |
| 31 | 1183.5 | 1185.1 | +1.7 |
| 32 | 1224.6 | 1233.2 | +8.6 |
| 33 | 1250.9 | 1243.3 | -7.5 |
| 34 | 1277.9 | 1287.8 | +9.9 |
| 35 | 1374.7 | 1361.0 | -13.7 |
| 36 | 1384.6 | 1396.0 | +11.4 |
| 37 | 1394.1 | 1435.3 | +41.3 |
| 38 | 1427.5 | 1436.6 | +9.2 |
| 39 | 1460.6 | 1469.3 | +8.7 |
| 40 | 1508.4 | 1526.5 | +18.1 |
| 41 | 1550.6 | 1580.8 | +30.2 |
| 42 | 1611.6 | 1643.5 | +31.9 |
| 43 | 1623.7 | 1651.3 | +27.5 |
| 44 | 1655.4 | 1686.9 | +31.4 |
| 45 | 1676.0 | 1717.8 | +41.8 |
| 46 | 3169.9 | 3213.1 | +43.1 |
| 47 | 3210.2 | 3252.0 | +41.8 |
| 48 | 3212.6 | 3254.8 | +42.3 |
| 49 | 3228.7 | 3270.8 | +42.0 |
| 50 | 3251.9 | 3294.4 | +42.6 |
| 51 | 3277.1 | 3320.9 | +43.8 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 0 cm⁻¹; wb97x max |Δω| 3 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-hel1-18, 2026-09-27 22:41:11 → 2026-09-27 23:22:06, 2455 s, peak 3.84 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest