benzene+CF3+CONH2 C8H6F3NO
B_1885110895 · SMILES NC(=O)c1ccc(C(F)(F)F)cc1 · InChIKey WEJHBEDHLLBJFW-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 | 31.9 | 65.1 | +33.2 |
| 2 | 67.4 | 84.4 | +17.0 |
| 3 | 71.3 | 96.2 | +24.9 |
| 4 | 142.7 | 152.0 | +9.3 |
| 5 | 187.8 | 201.6 | +13.8 |
| 6 | 241.2 | 249.8 | +8.5 |
| 7 | 260.9 | 263.5 | +2.6 |
| 8 | 346.7 | 356.3 | +9.5 |
| 9 | 395.1 | 400.0 | +4.9 |
| 10 | 415.2 | 428.3 | +13.2 |
| 11 | 420.5 | 439.8 | +19.3 |
| 12 | 455.1 | 463.0 | +7.9 |
| 13 | 474.3 | 482.9 | +8.7 |
| 14 | 513.4 | 521.0 | +7.6 |
| 15 | 559.1 | 576.0 | +16.9 |
| 16 | 578.2 | 585.2 | +7.0 |
| 17 | 602.4 | 611.8 | +9.4 |
| 18 | 638.6 | 648.3 | +9.7 |
| 19 | 649.1 | 652.4 | +3.3 |
| 20 | 718.8 | 732.7 | +13.9 |
| 21 | 731.8 | 741.1 | +9.2 |
| 22 | 784.9 | 801.2 | +16.4 |
| 23 | 808.9 | 817.7 | +8.9 |
| 24 | 862.3 | 876.0 | +13.8 |
| 25 | 880.9 | 893.9 | +13.0 |
| 26 | 973.3 | 997.2 | +24.0 |
| 27 | 996.1 | 1017.1 | +20.9 |
| 28 | 1035.7 | 1040.9 | +5.3 |
| 29 | 1090.8 | 1101.3 | +10.6 |
| 30 | 1102.3 | 1118.1 | +15.8 |
| 31 | 1142.1 | 1143.7 | +1.6 |
| 32 | 1150.8 | 1163.9 | +13.2 |
| 33 | 1189.9 | 1212.5 | +22.5 |
| 34 | 1214.1 | 1219.1 | +4.9 |
| 35 | 1220.2 | 1229.2 | +9.0 |
| 36 | 1340.0 | 1325.6 | -14.4 |
| 37 | 1345.5 | 1340.6 | -4.9 |
| 38 | 1361.4 | 1370.1 | +8.7 |
| 39 | 1381.4 | 1409.5 | +28.1 |
| 40 | 1451.1 | 1464.4 | +13.3 |
| 41 | 1560.3 | 1578.9 | +18.6 |
| 42 | 1631.8 | 1664.9 | +33.1 |
| 43 | 1647.8 | 1666.5 | +18.8 |
| 44 | 1676.6 | 1717.3 | +40.7 |
| 45 | 1790.7 | 1823.1 | +32.4 |
| 46 | 3200.7 | 3244.8 | +44.1 |
| 47 | 3218.9 | 3261.5 | +42.6 |
| 48 | 3225.0 | 3268.0 | +43.0 |
| 49 | 3234.8 | 3277.4 | +42.6 |
| 50 | 3578.6 | 3626.9 | +48.2 |
| 51 | 3697.0 | 3745.8 | +48.8 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 14 cm⁻¹; wb97x max |Δω| 5 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-hel1-16, 2026-09-28 01:35:49 → 2026-09-28 02:12:31, 2202 s, peak 3.73 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest