benzene+NH2+CF3+ C7H6F3N
P3c_1c07e976be · SMILES Nc1ccc(C(F)(F)F)cc1 · InChIKey ODGIMMLDVSWADK-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
45 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 | 7.5 | 46.1 | +38.6 |
| 2 | 82.7 | 102.3 | +19.6 |
| 3 | 177.8 | 184.8 | +7.0 |
| 4 | 200.5 | 212.9 | +12.4 |
| 5 | 303.1 | 305.3 | +2.2 |
| 6 | 354.1 | 362.3 | +8.2 |
| 7 | 356.4 | 368.0 | +11.6 |
| 8 | 371.0 | 383.8 | +12.8 |
| 9 | 423.1 | 431.3 | +8.2 |
| 10 | 495.8 | 502.3 | +6.4 |
| 11 | 569.4 | 580.4 | +11.0 |
| 12 | 574.9 | 588.5 | +13.5 |
| 13 | 581.2 | 603.8 | +22.6 |
| 14 | 602.8 | 606.0 | +3.2 |
| 15 | 612.5 | 612.1 | -0.4 |
| 16 | 636.0 | 682.6 | +46.6 |
| 17 | 744.9 | 754.9 | +10.0 |
| 18 | 757.0 | 762.7 | +5.7 |
| 19 | 812.7 | 827.6 | +14.9 |
| 20 | 837.1 | 845.4 | +8.2 |
| 21 | 860.7 | 873.2 | +12.5 |
| 22 | 994.2 | 1010.1 | +15.9 |
| 23 | 994.9 | 1015.4 | +20.5 |
| 24 | 1003.8 | 1020.9 | +17.1 |
| 25 | 1041.7 | 1054.7 | +13.1 |
| 26 | 1076.6 | 1083.5 | +6.8 |
| 27 | 1170.6 | 1171.5 | +0.8 |
| 28 | 1213.9 | 1217.7 | +3.8 |
| 29 | 1224.2 | 1245.8 | +21.6 |
| 30 | 1247.8 | 1259.2 | +11.4 |
| 31 | 1326.9 | 1331.8 | +4.8 |
| 32 | 1335.8 | 1354.9 | +19.1 |
| 33 | 1399.5 | 1394.3 | -5.2 |
| 34 | 1414.5 | 1425.8 | +11.3 |
| 35 | 1477.6 | 1488.1 | +10.5 |
| 36 | 1527.7 | 1555.6 | +27.9 |
| 37 | 1543.0 | 1563.2 | +20.2 |
| 38 | 1649.3 | 1663.1 | +13.9 |
| 39 | 1700.7 | 1715.9 | +15.2 |
| 40 | 3217.0 | 3257.0 | +40.0 |
| 41 | 3217.1 | 3257.2 | +40.1 |
| 42 | 3243.8 | 3283.3 | +39.5 |
| 43 | 3244.5 | 3284.0 | +39.4 |
| 44 | 3535.6 | 3575.7 | +40.1 |
| 45 | 3642.5 | 3686.8 | +44.3 |
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, 2026-10-10 16:52:08 → 2026-10-10 17:44:30, 3141 s, peak 2.72 GB, deck 37f37863836d
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest