naphthalene+OH+Cl C10H7ClO
B_0f37d67d6d · SMILES Oc1cccc2cc(Cl)ccc12 · InChIKey NRLZGPVINJTXJL-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 | 78.5 | 96.8 | +18.3 |
| 2 | 111.4 | 143.8 | +32.4 |
| 3 | 193.6 | 209.1 | +15.5 |
| 4 | 216.0 | 267.1 | +51.1 |
| 5 | 262.6 | 280.0 | +17.4 |
| 6 | 276.4 | 293.5 | +17.1 |
| 7 | 310.0 | 324.3 | +14.3 |
| 8 | 397.0 | 404.8 | +7.8 |
| 9 | 428.2 | 439.2 | +11.0 |
| 10 | 478.3 | 484.0 | +5.7 |
| 11 | 501.6 | 513.7 | +12.1 |
| 12 | 507.5 | 516.0 | +8.5 |
| 13 | 580.1 | 584.3 | +4.2 |
| 14 | 602.1 | 615.7 | +13.6 |
| 15 | 629.8 | 635.9 | +6.1 |
| 16 | 635.1 | 653.3 | +18.1 |
| 17 | 734.1 | 741.6 | +7.5 |
| 18 | 743.8 | 757.8 | +14.0 |
| 19 | 791.8 | 804.9 | +13.1 |
| 20 | 803.9 | 824.7 | +20.7 |
| 21 | 836.2 | 842.7 | +6.5 |
| 22 | 881.4 | 899.2 | +17.9 |
| 23 | 907.0 | 924.8 | +17.8 |
| 24 | 914.0 | 925.6 | +11.6 |
| 25 | 931.4 | 967.0 | +35.6 |
| 26 | 971.3 | 1003.4 | +32.1 |
| 27 | 1058.5 | 1065.0 | +6.5 |
| 28 | 1104.2 | 1114.3 | +10.1 |
| 29 | 1121.2 | 1132.5 | +11.3 |
| 30 | 1193.8 | 1179.8 | -14.0 |
| 31 | 1197.3 | 1197.4 | +0.0 |
| 32 | 1217.5 | 1216.5 | -1.0 |
| 33 | 1239.0 | 1244.8 | +5.8 |
| 34 | 1296.5 | 1302.2 | +5.7 |
| 35 | 1319.1 | 1322.7 | +3.6 |
| 36 | 1394.9 | 1402.4 | +7.5 |
| 37 | 1411.0 | 1418.0 | +7.0 |
| 38 | 1427.6 | 1428.3 | +0.7 |
| 39 | 1480.8 | 1496.9 | +16.1 |
| 40 | 1509.2 | 1523.8 | +14.6 |
| 41 | 1558.4 | 1587.8 | +29.3 |
| 42 | 1632.3 | 1664.5 | +32.2 |
| 43 | 1649.6 | 1679.6 | +30.0 |
| 44 | 1685.7 | 1729.6 | +43.9 |
| 45 | 3166.1 | 3213.2 | +47.1 |
| 46 | 3190.1 | 3233.0 | +42.9 |
| 47 | 3205.6 | 3248.7 | +43.1 |
| 48 | 3214.3 | 3257.0 | +42.7 |
| 49 | 3221.3 | 3263.7 | +42.4 |
| 50 | 3227.6 | 3270.1 | +42.5 |
| 51 | 3775.5 | 3816.8 | +41.3 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 4 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 17:15:18 → 2026-09-27 17:57:16, 2517 s, peak 3.77 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest