naphthalene+Cl+NO2 C10H6ClNO2
B_172f389f3a · SMILES O=[N+]([O-])c1cc(Cl)c2ccccc2c1 · InChIKey LSACNADXSMNMJS-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)
54 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 | 58.1 | 100.8 | +42.8 |
| 2 | 92.7 | 126.8 | +34.1 |
| 3 | 129.9 | 143.9 | +13.9 |
| 4 | 175.5 | 190.1 | +14.6 |
| 5 | 202.3 | 216.2 | +13.8 |
| 6 | 216.7 | 222.7 | +6.1 |
| 7 | 283.8 | 294.0 | +10.2 |
| 8 | 340.9 | 346.9 | +6.0 |
| 9 | 373.6 | 382.7 | +9.1 |
| 10 | 426.7 | 435.1 | +8.4 |
| 11 | 430.1 | 438.9 | +8.8 |
| 12 | 498.4 | 512.1 | +13.7 |
| 13 | 532.3 | 538.3 | +6.0 |
| 14 | 551.2 | 559.0 | +7.8 |
| 15 | 584.4 | 591.0 | +6.6 |
| 16 | 614.0 | 618.9 | +4.9 |
| 17 | 621.5 | 637.7 | +16.1 |
| 18 | 715.3 | 725.5 | +10.2 |
| 19 | 747.9 | 762.0 | +14.1 |
| 20 | 776.8 | 791.6 | +14.8 |
| 21 | 785.8 | 798.6 | +12.8 |
| 22 | 801.2 | 813.1 | +11.9 |
| 23 | 861.2 | 871.1 | +10.0 |
| 24 | 880.9 | 892.2 | +11.2 |
| 25 | 909.8 | 931.4 | +21.5 |
| 26 | 920.1 | 935.5 | +15.4 |
| 27 | 936.4 | 952.0 | +15.6 |
| 28 | 971.7 | 996.9 | +25.1 |
| 29 | 998.0 | 1009.7 | +11.8 |
| 30 | 1003.7 | 1030.7 | +27.1 |
| 31 | 1059.9 | 1070.0 | +10.0 |
| 32 | 1114.4 | 1125.7 | +11.3 |
| 33 | 1175.5 | 1172.8 | -2.7 |
| 34 | 1194.8 | 1186.7 | -8.2 |
| 35 | 1218.8 | 1219.1 | +0.3 |
| 36 | 1245.9 | 1239.4 | -6.5 |
| 37 | 1290.3 | 1299.1 | +8.8 |
| 38 | 1382.4 | 1377.5 | -5.0 |
| 39 | 1393.1 | 1399.0 | +5.9 |
| 40 | 1398.5 | 1425.1 | +26.5 |
| 41 | 1420.7 | 1440.9 | +20.2 |
| 42 | 1472.7 | 1485.2 | +12.4 |
| 43 | 1492.1 | 1510.0 | +17.9 |
| 44 | 1558.2 | 1585.8 | +27.6 |
| 45 | 1617.5 | 1646.3 | +28.8 |
| 46 | 1633.6 | 1665.4 | +31.8 |
| 47 | 1666.6 | 1694.3 | +27.7 |
| 48 | 1677.9 | 1723.0 | +45.1 |
| 49 | 3191.6 | 3233.9 | +42.3 |
| 50 | 3200.9 | 3243.2 | +42.3 |
| 51 | 3215.0 | 3257.2 | +42.2 |
| 52 | 3234.0 | 3277.9 | +43.9 |
| 53 | 3244.2 | 3287.4 | +43.2 |
| 54 | 3266.3 | 3308.6 | +42.3 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 3 cm⁻¹; wb97x max |Δω| 6 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-hel1-21, 2026-09-26 22:21:52 → 2026-09-26 23:19:29, 3456 s, peak 4.52 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest