quinoline+CF3 C10H6F3N
B_128cc76fc9 · SMILES FC(F)(F)c1ccc2cccnc2c1 · InChIKey CMMSEFHVUYEEDY-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 | 28.8 | 61.7 | +33.0 |
| 2 | 81.1 | 97.0 | +15.8 |
| 3 | 153.1 | 160.7 | +7.6 |
| 4 | 184.9 | 193.7 | +8.8 |
| 5 | 196.8 | 209.2 | +12.4 |
| 6 | 283.3 | 285.4 | +2.2 |
| 7 | 337.1 | 342.7 | +5.6 |
| 8 | 359.1 | 368.2 | +9.1 |
| 9 | 413.8 | 427.2 | +13.4 |
| 10 | 443.8 | 449.6 | +5.9 |
| 11 | 493.0 | 502.4 | +9.3 |
| 12 | 507.7 | 516.8 | +9.1 |
| 13 | 535.1 | 538.5 | +3.4 |
| 14 | 571.7 | 577.5 | +5.7 |
| 15 | 586.3 | 596.9 | +10.6 |
| 16 | 603.3 | 608.0 | +4.8 |
| 17 | 637.9 | 641.2 | +3.3 |
| 18 | 694.9 | 706.2 | +11.3 |
| 19 | 741.4 | 746.6 | +5.2 |
| 20 | 784.1 | 793.3 | +9.2 |
| 21 | 789.2 | 802.7 | +13.5 |
| 22 | 802.1 | 818.9 | +16.8 |
| 23 | 856.0 | 867.9 | +11.9 |
| 24 | 898.0 | 904.3 | +6.4 |
| 25 | 938.7 | 962.4 | +23.7 |
| 26 | 960.9 | 969.9 | +9.0 |
| 27 | 962.6 | 989.9 | +27.3 |
| 28 | 971.8 | 996.9 | +25.0 |
| 29 | 998.5 | 1027.8 | +29.2 |
| 30 | 1060.5 | 1066.4 | +5.9 |
| 31 | 1082.5 | 1093.0 | +10.5 |
| 32 | 1157.8 | 1156.0 | -1.8 |
| 33 | 1182.7 | 1177.1 | -5.6 |
| 34 | 1184.7 | 1208.2 | +23.5 |
| 35 | 1211.5 | 1213.1 | +1.6 |
| 36 | 1234.6 | 1245.1 | +10.5 |
| 37 | 1262.5 | 1270.1 | +7.6 |
| 38 | 1281.7 | 1289.2 | +7.4 |
| 39 | 1342.6 | 1351.9 | +9.4 |
| 40 | 1384.1 | 1388.3 | +4.2 |
| 41 | 1396.7 | 1404.4 | +7.7 |
| 42 | 1426.2 | 1433.3 | +7.2 |
| 43 | 1487.7 | 1501.3 | +13.6 |
| 44 | 1504.1 | 1526.4 | +22.3 |
| 45 | 1557.3 | 1585.2 | +27.9 |
| 46 | 1620.0 | 1654.7 | +34.7 |
| 47 | 1659.0 | 1691.2 | +32.2 |
| 48 | 1689.1 | 1733.4 | +44.3 |
| 49 | 3166.7 | 3210.2 | +43.4 |
| 50 | 3187.1 | 3231.0 | +43.9 |
| 51 | 3189.7 | 3232.5 | +42.8 |
| 52 | 3214.5 | 3257.2 | +42.7 |
| 53 | 3217.0 | 3259.5 | +42.4 |
| 54 | 3242.3 | 3285.5 | +43.1 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 12 cm⁻¹; wb97x max |Δω| 6 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 03:09:59 → 2026-09-27 03:55:08, 2708 s, peak 4.13 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest