quinoline+CF3+ C10H6F3N
P3c_0aed490e42 · SMILES FC(F)(F)c1cccc2ncccc12 · InChIKey YIFZKLFTSGGGQW-UHFFFAOYSA-N
Cheap level done
finite-difference Hessian noisy
finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹). The finite-difference Hessian and the analytic Hessian of the same geometry differ by more than 15 cm⁻¹ on at least one frequency; the numerical route is the noisy one.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 | 67.5 | 84.3 | +16.8 |
| 2 | 82.7 | 101.9 | +19.2 |
| 3 | 155.5 | 170.2 | +14.7 |
| 4 | 165.3 | 170.7 | +5.3 |
| 5 | 175.1 | 195.2 | +20.0 |
| 6 | 296.7 | 306.6 | +9.8 |
| 7 | 306.9 | 309.2 | +2.3 |
| 8 | 321.0 | 321.9 | +0.9 |
| 9 | 368.3 | 408.6 | +40.3 |
| 10 | 411.5 | 421.2 | +9.7 |
| 11 | 421.5 | 432.4 | +10.8 |
| 12 | 457.4 | 472.0 | +14.5 |
| 13 | 481.4 | 481.0 | -0.4 |
| 14 | 516.0 | 529.3 | +13.3 |
| 15 | 525.9 | 530.9 | +5.0 |
| 16 | 596.5 | 600.0 | +3.5 |
| 17 | 630.7 | 633.3 | +2.6 |
| 18 | 683.2 | 692.7 | +9.4 |
| 19 | 731.3 | 741.8 | +10.5 |
| 20 | 735.9 | 745.2 | +9.3 |
| 21 | 806.7 | 819.0 | +12.3 |
| 22 | 822.1 | 825.9 | +3.8 |
| 23 | 834.7 | 844.9 | +10.2 |
| 24 | 860.0 | 867.0 | +7.0 |
| 25 | 957.2 | 980.0 | +22.8 |
| 26 | 979.9 | 988.0 | +8.1 |
| 27 | 982.2 | 1000.0 | +17.9 |
| 28 | 1020.9 | 1041.9 | +21.0 |
| 29 | 1023.3 | 1051.7 | +28.4 |
| 30 | 1067.5 | 1072.8 | +5.3 |
| 31 | 1077.3 | 1077.5 | +0.2 |
| 32 | 1144.0 | 1150.1 | +6.1 |
| 33 | 1154.6 | 1160.7 | +6.1 |
| 34 | 1203.2 | 1190.7 | -12.5 |
| 35 | 1208.5 | 1233.9 | +25.4 |
| 36 | 1252.4 | 1261.4 | +9.0 |
| 37 | 1257.8 | 1264.5 | +6.8 |
| 38 | 1275.9 | 1275.8 | -0.0 |
| 39 | 1317.9 | 1329.7 | +11.8 |
| 40 | 1342.5 | 1347.3 | +4.8 |
| 41 | 1406.1 | 1388.1 | -18.1 |
| 42 | 1427.4 | 1437.0 | +9.5 |
| 43 | 1449.9 | 1461.9 | +11.9 |
| 44 | 1479.2 | 1477.5 | -1.7 |
| 45 | 1486.1 | 1492.8 | +6.6 |
| 46 | 1542.9 | 1567.5 | +24.6 |
| 47 | 1563.0 | 1589.3 | +26.3 |
| 48 | 1636.5 | 1670.2 | +33.7 |
| 49 | 3220.0 | 3258.8 | +38.8 |
| 50 | 3230.8 | 3269.5 | +38.7 |
| 51 | 3237.1 | 3275.8 | +38.7 |
| 52 | 3239.7 | 3278.7 | +39.0 |
| 53 | 3251.5 | 3291.2 | +39.7 |
| 54 | 3256.4 | 3295.8 | +39.4 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 22 cm⁻¹; wb97x max |Δω| 14 cm⁻¹.
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, 2026-10-09 03:44:37 → 2026-10-09 05:42:56, 7098 s, peak 4.08 GB, deck 37f37863836d
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest