benzothiophene+CF3 C9H5F3S
B_0a82cfae8a · SMILES FC(F)(F)c1ccc2sccc2c1 · InChIKey VXLMZARIOJWWCJ-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)
48 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 | 31.1 | 62.4 | +31.4 |
| 2 | 81.7 | 99.3 | +17.6 |
| 3 | 157.6 | 165.0 | +7.5 |
| 4 | 201.1 | 207.4 | +6.3 |
| 5 | 216.1 | 228.1 | +12.0 |
| 6 | 274.6 | 277.1 | +2.4 |
| 7 | 329.1 | 335.2 | +6.1 |
| 8 | 386.4 | 395.3 | +8.9 |
| 9 | 425.1 | 433.9 | +8.8 |
| 10 | 430.5 | 438.0 | +7.5 |
| 11 | 485.1 | 497.8 | +12.7 |
| 12 | 538.8 | 544.9 | +6.2 |
| 13 | 539.4 | 547.7 | +8.4 |
| 14 | 547.0 | 552.8 | +5.8 |
| 15 | 585.9 | 591.7 | +5.8 |
| 16 | 656.7 | 665.6 | +8.9 |
| 17 | 688.7 | 695.1 | +6.3 |
| 18 | 708.7 | 716.8 | +8.1 |
| 19 | 713.3 | 726.1 | +12.8 |
| 20 | 766.6 | 774.2 | +7.5 |
| 21 | 770.2 | 784.9 | +14.7 |
| 22 | 826.4 | 843.1 | +16.8 |
| 23 | 828.4 | 844.3 | +16.0 |
| 24 | 897.6 | 924.1 | +26.5 |
| 25 | 921.6 | 931.7 | +10.1 |
| 26 | 924.1 | 947.4 | +23.3 |
| 27 | 954.2 | 983.0 | +28.8 |
| 28 | 1068.8 | 1079.9 | +11.1 |
| 29 | 1092.5 | 1101.3 | +8.8 |
| 30 | 1121.1 | 1126.3 | +5.2 |
| 31 | 1180.8 | 1188.5 | +7.7 |
| 32 | 1185.9 | 1207.9 | +22.0 |
| 33 | 1211.8 | 1220.5 | +8.6 |
| 34 | 1221.6 | 1233.5 | +11.9 |
| 35 | 1294.0 | 1296.3 | +2.3 |
| 36 | 1330.9 | 1343.0 | +12.1 |
| 37 | 1371.1 | 1355.9 | -15.2 |
| 38 | 1377.6 | 1390.1 | +12.6 |
| 39 | 1475.2 | 1498.6 | +23.4 |
| 40 | 1489.5 | 1507.0 | +17.5 |
| 41 | 1570.9 | 1601.0 | +30.0 |
| 42 | 1613.8 | 1646.8 | +33.1 |
| 43 | 1664.1 | 1705.9 | +41.8 |
| 44 | 3205.6 | 3248.2 | +42.6 |
| 45 | 3222.4 | 3265.6 | +43.2 |
| 46 | 3223.1 | 3266.2 | +43.1 |
| 47 | 3226.5 | 3268.4 | +41.8 |
| 48 | 3267.1 | 3309.3 | +42.2 |
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-hel1-21, 2026-09-25 18:47:18 → 2026-09-25 19:30:14, 2575 s, peak 3.89 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest