1-naphthol C10H8O
A_466972291d · SMILES Oc1cccc2ccccc12 · InChIKey KJCVRFUGPWSIIH-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 | 90.7 | 126.9 | +36.2 |
| 2 | 175.0 | 192.2 | +17.2 |
| 3 | 207.3 | 273.9 | +66.5 |
| 4 | 265.0 | 276.0 | +11.0 |
| 5 | 308.7 | 335.1 | +26.4 |
| 6 | 427.0 | 439.7 | +12.8 |
| 7 | 467.8 | 475.9 | +8.1 |
| 8 | 477.9 | 486.6 | +8.7 |
| 9 | 483.3 | 490.1 | +6.7 |
| 10 | 531.9 | 538.5 | +6.6 |
| 11 | 576.7 | 587.5 | +10.9 |
| 12 | 584.2 | 589.7 | +5.5 |
| 13 | 641.5 | 658.6 | +17.1 |
| 14 | 725.2 | 732.5 | +7.3 |
| 15 | 739.6 | 752.6 | +13.0 |
| 16 | 775.5 | 792.4 | +16.9 |
| 17 | 798.0 | 804.8 | +6.9 |
| 18 | 800.0 | 813.8 | +13.8 |
| 19 | 860.1 | 884.3 | +24.2 |
| 20 | 888.7 | 896.7 | +8.0 |
| 21 | 889.3 | 918.6 | +29.4 |
| 22 | 936.4 | 968.2 | +31.8 |
| 23 | 966.3 | 994.5 | +28.2 |
| 24 | 985.1 | 1019.5 | +34.4 |
| 25 | 1049.7 | 1056.3 | +6.5 |
| 26 | 1070.0 | 1082.5 | +12.5 |
| 27 | 1112.5 | 1122.5 | +10.0 |
| 28 | 1179.5 | 1170.0 | -9.5 |
| 29 | 1193.9 | 1197.6 | +3.7 |
| 30 | 1202.0 | 1201.5 | -0.4 |
| 31 | 1219.0 | 1231.4 | +12.4 |
| 32 | 1252.2 | 1255.0 | +2.9 |
| 33 | 1300.0 | 1309.4 | +9.5 |
| 34 | 1319.7 | 1326.7 | +7.0 |
| 35 | 1407.2 | 1410.2 | +3.0 |
| 36 | 1425.4 | 1428.1 | +2.7 |
| 37 | 1447.9 | 1456.3 | +8.5 |
| 38 | 1497.3 | 1511.7 | +14.4 |
| 39 | 1511.8 | 1527.7 | +15.9 |
| 40 | 1570.7 | 1599.6 | +29.0 |
| 41 | 1635.7 | 1668.7 | +33.0 |
| 42 | 1661.2 | 1686.9 | +25.7 |
| 43 | 1691.0 | 1735.2 | +44.2 |
| 44 | 3156.0 | 3203.6 | +47.6 |
| 45 | 3181.0 | 3224.8 | +43.8 |
| 46 | 3186.0 | 3229.0 | +43.0 |
| 47 | 3195.2 | 3238.4 | +43.2 |
| 48 | 3202.2 | 3245.2 | +43.0 |
| 49 | 3209.2 | 3252.0 | +42.8 |
| 50 | 3218.3 | 3261.3 | +42.9 |
| 51 | 3774.7 | 3816.3 | +41.7 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 6 cm⁻¹.
Provenance
- Releases: layerA2_2026-09-23, layerA2_2026-09-23b, layerA2_2026-09-24, layerA_2026-09-22
- Entered the corpus as: parent molecules chosen by hand (benzene, naphthalene, the PAH cores and their relatives) (layer A)
- Run: ubuntu-32gb-hel1-2, 2026-09-18 11:26:13 → 2026-09-18 11:56:54, 1841 s, peak 3.34 GB, deck 97ed2d67c66b
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest