naphthalene+OH+F C10H7FO
B_10803b0df5 · SMILES Oc1ccc(F)c2ccccc12 · InChIKey QOJVIUUAFONRTL-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 | 115.5 | 139.2 | +23.7 |
| 2 | 144.3 | 154.1 | +9.8 |
| 3 | 194.0 | 207.8 | +13.8 |
| 4 | 204.7 | 256.8 | +52.1 |
| 5 | 272.3 | 299.6 | +27.3 |
| 6 | 341.6 | 356.3 | +14.7 |
| 7 | 389.4 | 403.1 | +13.7 |
| 8 | 424.9 | 436.3 | +11.3 |
| 9 | 457.9 | 460.7 | +2.8 |
| 10 | 473.7 | 487.1 | +13.5 |
| 11 | 484.1 | 489.5 | +5.3 |
| 12 | 558.4 | 562.7 | +4.3 |
| 13 | 569.7 | 575.5 | +5.8 |
| 14 | 602.2 | 614.6 | +12.4 |
| 15 | 631.9 | 649.7 | +17.8 |
| 16 | 721.8 | 728.5 | +6.7 |
| 17 | 753.5 | 757.8 | +4.3 |
| 18 | 757.6 | 776.4 | +18.8 |
| 19 | 769.7 | 784.5 | +14.8 |
| 20 | 810.3 | 815.7 | +5.4 |
| 21 | 839.9 | 861.7 | +21.9 |
| 22 | 861.4 | 879.6 | +18.1 |
| 23 | 922.3 | 950.7 | +28.5 |
| 24 | 944.3 | 980.0 | +35.7 |
| 25 | 990.9 | 1019.4 | +28.5 |
| 26 | 1037.7 | 1042.5 | +4.9 |
| 27 | 1063.7 | 1073.9 | +10.2 |
| 28 | 1082.5 | 1091.4 | +8.9 |
| 29 | 1177.0 | 1177.0 | -0.1 |
| 30 | 1189.2 | 1186.9 | -2.3 |
| 31 | 1199.5 | 1198.4 | -1.1 |
| 32 | 1215.1 | 1228.8 | +13.8 |
| 33 | 1284.2 | 1266.2 | -18.0 |
| 34 | 1287.8 | 1297.7 | +9.9 |
| 35 | 1308.5 | 1315.9 | +7.4 |
| 36 | 1401.0 | 1407.3 | +6.4 |
| 37 | 1435.9 | 1435.9 | +0.0 |
| 38 | 1442.1 | 1455.4 | +13.3 |
| 39 | 1483.5 | 1493.5 | +10.0 |
| 40 | 1510.4 | 1531.9 | +21.5 |
| 41 | 1570.3 | 1600.2 | +29.9 |
| 42 | 1646.6 | 1680.8 | +34.3 |
| 43 | 1662.6 | 1688.6 | +26.0 |
| 44 | 1695.2 | 1738.8 | +43.6 |
| 45 | 3164.8 | 3211.8 | +47.1 |
| 46 | 3193.3 | 3236.2 | +42.9 |
| 47 | 3208.1 | 3250.8 | +42.8 |
| 48 | 3216.9 | 3259.1 | +42.2 |
| 49 | 3226.3 | 3269.3 | +43.0 |
| 50 | 3229.8 | 3272.1 | +42.3 |
| 51 | 3771.2 | 3811.7 | +40.5 |
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-hel1-14, 2026-09-27 18:37:19 → 2026-09-27 19:18:00, 2440 s, peak 3.72 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest