naphthalene+Cl+CF3 C11H6ClF3
B_029a710174 · SMILES FC(F)(F)c1ccc(Cl)c2ccccc12 · InChIKey DDKYKJZBJJKICM-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)
57 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 | 58.6 | 81.1 | +22.5 |
| 2 | 71.4 | 88.9 | +17.5 |
| 3 | 119.5 | 130.9 | +11.4 |
| 4 | 163.8 | 167.9 | +4.0 |
| 5 | 175.7 | 189.5 | +13.8 |
| 6 | 221.4 | 227.0 | +5.6 |
| 7 | 239.0 | 250.4 | +11.4 |
| 8 | 275.7 | 277.8 | +2.1 |
| 9 | 331.9 | 336.9 | +5.0 |
| 10 | 390.0 | 401.9 | +12.0 |
| 11 | 433.2 | 439.6 | +6.4 |
| 12 | 434.7 | 440.5 | +5.8 |
| 13 | 477.5 | 489.6 | +12.0 |
| 14 | 485.1 | 490.5 | +5.4 |
| 15 | 535.2 | 540.4 | +5.2 |
| 16 | 536.5 | 542.1 | +5.6 |
| 17 | 566.7 | 572.2 | +5.5 |
| 18 | 611.6 | 616.7 | +5.1 |
| 19 | 613.4 | 628.3 | +14.9 |
| 20 | 667.7 | 680.9 | +13.2 |
| 21 | 680.6 | 686.0 | +5.4 |
| 22 | 740.1 | 746.8 | +6.7 |
| 23 | 779.7 | 789.8 | +10.1 |
| 24 | 787.6 | 803.1 | +15.5 |
| 25 | 806.6 | 811.0 | +4.4 |
| 26 | 851.1 | 871.1 | +20.1 |
| 27 | 879.6 | 893.9 | +14.2 |
| 28 | 921.1 | 934.4 | +13.3 |
| 29 | 957.0 | 987.7 | +30.7 |
| 30 | 962.6 | 989.3 | +26.7 |
| 31 | 997.8 | 1009.0 | +11.2 |
| 32 | 998.3 | 1027.3 | +29.0 |
| 33 | 1067.3 | 1073.3 | +6.1 |
| 34 | 1133.0 | 1134.8 | +1.8 |
| 35 | 1172.1 | 1181.0 | +8.9 |
| 36 | 1175.5 | 1185.8 | +10.3 |
| 37 | 1192.6 | 1200.9 | +8.3 |
| 38 | 1207.4 | 1218.7 | +11.3 |
| 39 | 1219.7 | 1229.3 | +9.6 |
| 40 | 1236.2 | 1243.5 | +7.3 |
| 41 | 1298.9 | 1305.2 | +6.3 |
| 42 | 1331.0 | 1330.9 | -0.1 |
| 43 | 1372.3 | 1375.4 | +3.1 |
| 44 | 1403.3 | 1408.4 | +5.2 |
| 45 | 1423.4 | 1439.1 | +15.7 |
| 46 | 1479.6 | 1487.1 | +7.5 |
| 47 | 1500.9 | 1521.2 | +20.3 |
| 48 | 1566.1 | 1594.9 | +28.9 |
| 49 | 1626.9 | 1661.5 | +34.6 |
| 50 | 1655.9 | 1685.3 | +29.5 |
| 51 | 1678.2 | 1720.5 | +42.3 |
| 52 | 3194.4 | 3236.8 | +42.4 |
| 53 | 3208.8 | 3251.3 | +42.5 |
| 54 | 3225.8 | 3268.0 | +42.2 |
| 55 | 3233.8 | 3278.5 | +44.7 |
| 56 | 3240.2 | 3283.3 | +43.1 |
| 57 | 3251.0 | 3293.7 | +42.6 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 3 cm⁻¹; wb97x max |Δω| 3 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 12:39:10 → 2026-09-27 13:51:45, 4354 s, peak 5.19 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest