naphthalene+NH2+Cl C10H8ClN
B_15f0c04aa2 · SMILES Nc1ccc2ccc(Cl)cc2c1 · InChIKey CXRIRBFSNTZALG-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 | 95.8 | 110.0 | +14.2 |
| 2 | 130.3 | 139.6 | +9.3 |
| 3 | 188.0 | 195.3 | +7.3 |
| 4 | 270.6 | 281.2 | +10.7 |
| 5 | 294.5 | 307.6 | +13.1 |
| 6 | 310.8 | 335.1 | +24.3 |
| 7 | 329.7 | 336.1 | +6.4 |
| 8 | 357.0 | 361.7 | +4.8 |
| 9 | 425.3 | 436.6 | +11.3 |
| 10 | 446.8 | 454.1 | +7.3 |
| 11 | 472.8 | 477.7 | +4.9 |
| 12 | 479.2 | 483.3 | +4.1 |
| 13 | 573.5 | 587.1 | +13.7 |
| 14 | 608.3 | 625.4 | +17.1 |
| 15 | 632.3 | 638.3 | +6.1 |
| 16 | 648.4 | 652.4 | +4.0 |
| 17 | 655.5 | 666.1 | +10.6 |
| 18 | 755.9 | 769.1 | +13.2 |
| 19 | 762.4 | 771.2 | +8.8 |
| 20 | 787.5 | 796.0 | +8.5 |
| 21 | 795.9 | 812.6 | +16.7 |
| 22 | 838.6 | 854.7 | +16.0 |
| 23 | 842.9 | 860.6 | +17.7 |
| 24 | 892.0 | 912.7 | +20.7 |
| 25 | 940.9 | 952.9 | +12.1 |
| 26 | 945.9 | 974.7 | +28.8 |
| 27 | 959.8 | 985.3 | +25.5 |
| 28 | 976.1 | 992.4 | +16.2 |
| 29 | 1099.9 | 1115.3 | +15.4 |
| 30 | 1126.5 | 1132.0 | +5.6 |
| 31 | 1164.8 | 1171.4 | +6.6 |
| 32 | 1187.1 | 1176.4 | -10.8 |
| 33 | 1221.5 | 1215.6 | -5.9 |
| 34 | 1262.2 | 1265.1 | +2.8 |
| 35 | 1295.3 | 1304.6 | +9.3 |
| 36 | 1311.6 | 1313.7 | +2.1 |
| 37 | 1385.4 | 1389.4 | +4.0 |
| 38 | 1414.3 | 1412.8 | -1.5 |
| 39 | 1431.5 | 1432.3 | +0.9 |
| 40 | 1486.1 | 1507.4 | +21.4 |
| 41 | 1507.1 | 1524.1 | +17.0 |
| 42 | 1564.8 | 1593.1 | +28.3 |
| 43 | 1623.3 | 1654.8 | +31.5 |
| 44 | 1653.8 | 1684.2 | +30.3 |
| 45 | 1682.8 | 1709.8 | +27.0 |
| 46 | 1698.7 | 1732.9 | +34.3 |
| 47 | 3173.1 | 3217.7 | +44.6 |
| 48 | 3174.9 | 3219.0 | +44.1 |
| 49 | 3184.6 | 3228.4 | +43.8 |
| 50 | 3193.9 | 3237.5 | +43.6 |
| 51 | 3210.8 | 3254.4 | +43.6 |
| 52 | 3227.6 | 3270.3 | +42.7 |
| 53 | 3552.6 | 3600.6 | +48.0 |
| 54 | 3652.1 | 3701.5 | +49.4 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 5 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 18:09:59 → 2026-09-26 18:54:03, 2643 s, peak 3.86 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest