quinoline+CF3 C10H6F3N
B_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 | 72.9 | 89.6 | +16.7 |
| 2 | 91.6 | 107.0 | +15.4 |
| 3 | 166.6 | 170.2 | +3.6 |
| 4 | 176.6 | 190.2 | +13.6 |
| 5 | 194.6 | 204.8 | +10.3 |
| 6 | 320.6 | 324.5 | +3.9 |
| 7 | 330.7 | 332.6 | +2.0 |
| 8 | 331.6 | 341.2 | +9.5 |
| 9 | 437.8 | 446.3 | +8.5 |
| 10 | 443.4 | 449.6 | +6.2 |
| 11 | 481.0 | 492.0 | +11.0 |
| 12 | 518.0 | 524.9 | +6.9 |
| 13 | 520.9 | 525.0 | +4.1 |
| 14 | 549.0 | 553.1 | +4.1 |
| 15 | 598.9 | 605.9 | +7.0 |
| 16 | 601.2 | 610.5 | +9.4 |
| 17 | 648.3 | 652.9 | +4.6 |
| 18 | 689.2 | 701.6 | +12.4 |
| 19 | 733.0 | 739.8 | +6.8 |
| 20 | 764.0 | 775.3 | +11.3 |
| 21 | 823.3 | 830.2 | +6.9 |
| 22 | 825.6 | 835.4 | +9.7 |
| 23 | 846.2 | 861.6 | +15.3 |
| 24 | 864.3 | 872.2 | +7.9 |
| 25 | 946.8 | 965.4 | +18.6 |
| 26 | 968.3 | 990.2 | +21.9 |
| 27 | 987.4 | 997.4 | +9.9 |
| 28 | 994.1 | 1022.2 | +28.1 |
| 29 | 1000.0 | 1030.5 | +30.5 |
| 30 | 1065.8 | 1067.9 | +2.1 |
| 31 | 1092.7 | 1104.6 | +11.9 |
| 32 | 1156.7 | 1156.9 | +0.2 |
| 33 | 1173.3 | 1185.1 | +11.8 |
| 34 | 1181.4 | 1198.7 | +17.2 |
| 35 | 1200.2 | 1199.4 | -0.8 |
| 36 | 1228.7 | 1236.6 | +7.9 |
| 37 | 1261.1 | 1258.7 | -2.4 |
| 38 | 1282.3 | 1290.9 | +8.6 |
| 39 | 1335.6 | 1354.4 | +18.8 |
| 40 | 1379.1 | 1372.9 | -6.2 |
| 41 | 1402.9 | 1412.5 | +9.6 |
| 42 | 1445.8 | 1455.3 | +9.5 |
| 43 | 1461.8 | 1473.5 | +11.7 |
| 44 | 1519.0 | 1537.8 | +18.8 |
| 45 | 1554.5 | 1584.9 | +30.5 |
| 46 | 1626.3 | 1662.5 | +36.1 |
| 47 | 1661.7 | 1691.0 | +29.4 |
| 48 | 1672.8 | 1715.5 | +42.8 |
| 49 | 3166.2 | 3209.7 | +43.5 |
| 50 | 3202.9 | 3245.1 | +42.2 |
| 51 | 3209.8 | 3252.5 | +42.8 |
| 52 | 3224.0 | 3266.8 | +42.8 |
| 53 | 3235.5 | 3278.3 | +42.8 |
| 54 | 3243.2 | 3285.7 | +42.6 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 16 cm⁻¹; wb97x max |Δω| 11 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-hel1-21, 2026-09-27 19:24:14 → 2026-09-27 20:20:40, 3386 s, peak 4.41 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest