naphthalene+Cl+Cl C10H6Cl2
B_1889fc389d · SMILES Clc1ccc2c(Cl)cccc2c1 · InChIKey CEDZMDSZTVUPSP-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)
48 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 | 83.3 | 95.7 | +12.4 |
| 2 | 131.8 | 149.0 | +17.3 |
| 3 | 170.9 | 176.9 | +6.0 |
| 4 | 237.6 | 250.5 | +12.9 |
| 5 | 259.2 | 264.8 | +5.6 |
| 6 | 273.9 | 288.8 | +14.9 |
| 7 | 377.5 | 383.1 | +5.7 |
| 8 | 396.2 | 400.0 | +3.8 |
| 9 | 423.0 | 435.8 | +12.7 |
| 10 | 461.1 | 467.8 | +6.7 |
| 11 | 506.8 | 520.6 | +13.8 |
| 12 | 548.1 | 553.6 | +5.5 |
| 13 | 567.1 | 583.1 | +16.0 |
| 14 | 622.4 | 629.4 | +6.9 |
| 15 | 630.8 | 651.2 | +20.4 |
| 16 | 690.4 | 696.1 | +5.6 |
| 17 | 755.3 | 771.4 | +16.0 |
| 18 | 799.1 | 817.6 | +18.5 |
| 19 | 820.2 | 828.4 | +8.2 |
| 20 | 834.6 | 853.2 | +18.6 |
| 21 | 884.0 | 895.9 | +11.9 |
| 22 | 884.8 | 909.4 | +24.6 |
| 23 | 914.7 | 941.3 | +26.6 |
| 24 | 972.0 | 990.3 | +18.2 |
| 25 | 976.8 | 1002.5 | +25.7 |
| 26 | 977.9 | 1012.4 | +34.5 |
| 27 | 1093.4 | 1097.7 | +4.3 |
| 28 | 1108.3 | 1121.7 | +13.4 |
| 29 | 1175.3 | 1167.5 | -7.9 |
| 30 | 1191.6 | 1192.7 | +1.1 |
| 31 | 1231.0 | 1217.9 | -13.1 |
| 32 | 1234.8 | 1240.1 | +5.3 |
| 33 | 1286.4 | 1291.0 | +4.6 |
| 34 | 1376.8 | 1367.6 | -9.2 |
| 35 | 1395.0 | 1396.2 | +1.2 |
| 36 | 1406.8 | 1415.5 | +8.8 |
| 37 | 1459.9 | 1475.2 | +15.3 |
| 38 | 1500.3 | 1514.4 | +14.1 |
| 39 | 1545.2 | 1575.8 | +30.6 |
| 40 | 1614.5 | 1649.5 | +35.0 |
| 41 | 1646.6 | 1674.3 | +27.7 |
| 42 | 1673.9 | 1722.3 | +48.3 |
| 43 | 3191.5 | 3234.7 | +43.2 |
| 44 | 3208.5 | 3251.3 | +42.8 |
| 45 | 3214.7 | 3257.6 | +42.9 |
| 46 | 3220.9 | 3263.9 | +43.0 |
| 47 | 3227.2 | 3269.6 | +42.5 |
| 48 | 3236.0 | 3279.8 | +43.8 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 2 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-hel1-16, 2026-09-27 07:56:21 → 2026-09-27 08:33:28, 2227 s, peak 3.67 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest