isoquinoline+CF3 C10H6F3N
B_1160b8978d · SMILES FC(F)(F)c1cc2ccccc2cn1 · InChIKey JKFIDXAJLIAGTN-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 | 20.8 | 57.5 | +36.7 |
| 2 | 78.9 | 96.7 | +17.8 |
| 3 | 155.0 | 163.5 | +8.4 |
| 4 | 183.0 | 193.3 | +10.3 |
| 5 | 205.0 | 216.8 | +11.8 |
| 6 | 285.1 | 287.8 | +2.6 |
| 7 | 330.5 | 337.1 | +6.6 |
| 8 | 350.2 | 361.8 | +11.6 |
| 9 | 423.2 | 437.0 | +13.8 |
| 10 | 434.9 | 440.7 | +5.8 |
| 11 | 484.8 | 496.5 | +11.7 |
| 12 | 510.9 | 519.8 | +8.9 |
| 13 | 518.1 | 521.9 | +3.7 |
| 14 | 569.9 | 575.0 | +5.1 |
| 15 | 581.2 | 590.9 | +9.6 |
| 16 | 596.1 | 600.5 | +4.3 |
| 17 | 665.2 | 669.3 | +4.1 |
| 18 | 724.0 | 740.1 | +16.1 |
| 19 | 745.7 | 751.5 | +5.8 |
| 20 | 772.5 | 784.2 | +11.8 |
| 21 | 800.1 | 808.9 | +8.8 |
| 22 | 802.6 | 818.5 | +15.9 |
| 23 | 880.0 | 887.5 | +7.5 |
| 24 | 880.4 | 899.8 | +19.4 |
| 25 | 925.3 | 947.2 | +21.9 |
| 26 | 955.9 | 972.8 | +16.9 |
| 27 | 962.3 | 982.3 | +20.0 |
| 28 | 973.5 | 1005.5 | +32.0 |
| 29 | 1003.1 | 1032.8 | +29.7 |
| 30 | 1049.1 | 1059.7 | +10.6 |
| 31 | 1095.6 | 1106.4 | +10.8 |
| 32 | 1167.7 | 1163.2 | -4.5 |
| 33 | 1186.5 | 1175.2 | -11.3 |
| 34 | 1207.4 | 1225.1 | +17.7 |
| 35 | 1209.5 | 1232.1 | +22.6 |
| 36 | 1235.2 | 1237.3 | +2.1 |
| 37 | 1269.0 | 1278.5 | +9.5 |
| 38 | 1299.9 | 1310.3 | +10.4 |
| 39 | 1342.2 | 1353.8 | +11.6 |
| 40 | 1368.9 | 1378.3 | +9.4 |
| 41 | 1411.6 | 1411.3 | -0.3 |
| 42 | 1432.8 | 1441.6 | +8.8 |
| 43 | 1484.7 | 1502.5 | +17.8 |
| 44 | 1505.7 | 1530.1 | +24.4 |
| 45 | 1550.8 | 1577.7 | +26.9 |
| 46 | 1628.4 | 1661.5 | +33.1 |
| 47 | 1650.7 | 1680.7 | +30.0 |
| 48 | 1684.1 | 1732.0 | +47.9 |
| 49 | 3156.1 | 3200.4 | +44.3 |
| 50 | 3186.2 | 3228.9 | +42.7 |
| 51 | 3191.3 | 3234.1 | +42.8 |
| 52 | 3202.8 | 3245.3 | +42.6 |
| 53 | 3214.0 | 3256.4 | +42.4 |
| 54 | 3227.5 | 3272.0 | +44.5 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 14 cm⁻¹; wb97x max |Δω| 8 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, 2026-09-26 10:29:22 → 2026-09-26 11:21:39, 3136 s, peak 4.19 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest