naphthalene+OH+F C10H7FO
B_0ae7f78374 · SMILES Oc1cccc2cc(F)ccc12 · InChIKey OKENUCKFNDSQJT-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 | 93.8 | 111.9 | +18.0 |
| 2 | 129.1 | 151.0 | +22.0 |
| 3 | 207.1 | 250.4 | +43.3 |
| 4 | 261.7 | 270.1 | +8.4 |
| 5 | 268.2 | 308.4 | +40.2 |
| 6 | 315.7 | 328.5 | +12.8 |
| 7 | 368.1 | 376.4 | +8.3 |
| 8 | 432.7 | 444.4 | +11.7 |
| 9 | 462.9 | 466.2 | +3.3 |
| 10 | 481.3 | 486.9 | +5.6 |
| 11 | 513.8 | 522.2 | +8.5 |
| 12 | 516.7 | 524.5 | +7.8 |
| 13 | 587.7 | 591.4 | +3.6 |
| 14 | 612.9 | 627.8 | +14.9 |
| 15 | 636.5 | 653.1 | +16.5 |
| 16 | 708.8 | 712.5 | +3.8 |
| 17 | 737.8 | 745.0 | +7.1 |
| 18 | 738.9 | 753.8 | +14.9 |
| 19 | 789.4 | 801.9 | +12.5 |
| 20 | 807.5 | 827.0 | +19.5 |
| 21 | 858.2 | 863.8 | +5.7 |
| 22 | 871.0 | 888.1 | +17.1 |
| 23 | 893.3 | 914.9 | +21.6 |
| 24 | 921.9 | 954.3 | +32.4 |
| 25 | 970.2 | 992.3 | +22.1 |
| 26 | 983.6 | 999.6 | +16.0 |
| 27 | 1060.4 | 1066.8 | +6.4 |
| 28 | 1108.5 | 1115.0 | +6.5 |
| 29 | 1174.3 | 1171.1 | -3.2 |
| 30 | 1190.7 | 1176.6 | -14.1 |
| 31 | 1194.9 | 1196.0 | +1.1 |
| 32 | 1224.8 | 1242.8 | +18.0 |
| 33 | 1267.3 | 1253.2 | -14.1 |
| 34 | 1307.7 | 1314.4 | +6.7 |
| 35 | 1321.9 | 1330.4 | +8.5 |
| 36 | 1400.1 | 1407.6 | +7.5 |
| 37 | 1411.2 | 1418.4 | +7.2 |
| 38 | 1434.8 | 1434.1 | -0.7 |
| 39 | 1484.5 | 1501.3 | +16.8 |
| 40 | 1523.8 | 1539.1 | +15.3 |
| 41 | 1572.6 | 1601.5 | +28.9 |
| 42 | 1638.4 | 1670.7 | +32.3 |
| 43 | 1669.1 | 1695.1 | +26.0 |
| 44 | 1694.1 | 1737.7 | +43.6 |
| 45 | 3168.6 | 3215.9 | +47.3 |
| 46 | 3188.8 | 3231.8 | +43.0 |
| 47 | 3204.9 | 3247.9 | +43.0 |
| 48 | 3216.2 | 3258.6 | +42.5 |
| 49 | 3220.8 | 3263.4 | +42.6 |
| 50 | 3225.8 | 3267.8 | +42.1 |
| 51 | 3775.1 | 3816.1 | +41.0 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 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-hel1-18, 2026-09-26 04:13:44 → 2026-09-26 04:47:39, 2035 s, peak 3.49 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest