naphthalene+Cl+CN C11H6ClN
B_090068f97e · SMILES N#Cc1ccc2cc(Cl)ccc2c1 · InChIKey VIJMEUNAVBOWBY-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 | 60.1 | 73.9 | +13.8 |
| 2 | 122.2 | 140.6 | +18.4 |
| 3 | 153.7 | 172.7 | +19.1 |
| 4 | 183.3 | 188.8 | +5.4 |
| 5 | 222.8 | 233.6 | +10.7 |
| 6 | 290.9 | 310.1 | +19.2 |
| 7 | 322.6 | 327.3 | +4.7 |
| 8 | 402.4 | 412.9 | +10.5 |
| 9 | 403.8 | 416.1 | +12.3 |
| 10 | 472.7 | 489.1 | +16.4 |
| 11 | 489.0 | 494.3 | +5.3 |
| 12 | 489.5 | 499.2 | +9.7 |
| 13 | 525.5 | 529.7 | +4.3 |
| 14 | 574.0 | 588.7 | +14.7 |
| 15 | 580.4 | 593.8 | +13.5 |
| 16 | 666.5 | 670.6 | +4.1 |
| 17 | 667.5 | 683.9 | +16.4 |
| 18 | 727.2 | 734.9 | +7.6 |
| 19 | 769.0 | 786.2 | +17.2 |
| 20 | 812.4 | 821.9 | +9.6 |
| 21 | 822.8 | 835.4 | +12.6 |
| 22 | 831.3 | 844.8 | +13.4 |
| 23 | 900.2 | 922.8 | +22.6 |
| 24 | 916.6 | 927.0 | +10.3 |
| 25 | 919.7 | 944.9 | +25.2 |
| 26 | 972.0 | 988.6 | +16.7 |
| 27 | 977.9 | 999.8 | +22.0 |
| 28 | 979.1 | 1005.5 | +26.4 |
| 29 | 1102.2 | 1117.0 | +14.7 |
| 30 | 1161.7 | 1160.8 | -0.8 |
| 31 | 1188.0 | 1183.1 | -4.9 |
| 32 | 1196.0 | 1194.0 | -2.0 |
| 33 | 1233.9 | 1226.0 | -7.9 |
| 34 | 1283.9 | 1288.7 | +4.8 |
| 35 | 1299.4 | 1307.1 | +7.7 |
| 36 | 1373.4 | 1381.3 | +7.9 |
| 37 | 1411.0 | 1398.2 | -12.8 |
| 38 | 1417.1 | 1422.1 | +4.9 |
| 39 | 1444.8 | 1464.8 | +20.0 |
| 40 | 1512.1 | 1529.0 | +16.9 |
| 41 | 1543.8 | 1571.9 | +28.1 |
| 42 | 1615.1 | 1646.8 | +31.6 |
| 43 | 1648.1 | 1678.8 | +30.7 |
| 44 | 1678.3 | 1727.8 | +49.5 |
| 45 | 2347.5 | 2387.6 | +40.1 |
| 46 | 3195.7 | 3238.4 | +42.8 |
| 47 | 3196.0 | 3238.7 | +42.8 |
| 48 | 3209.0 | 3251.5 | +42.5 |
| 49 | 3216.4 | 3259.1 | +42.6 |
| 50 | 3223.8 | 3265.5 | +41.7 |
| 51 | 3229.9 | 3271.9 | +42.0 |
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-hel1-18, 2026-09-26 01:19:20 → 2026-09-26 01:58:26, 2346 s, peak 3.88 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest