naphthalene+CN+CN C12H6N2
B_197e66be73 · SMILES N#Cc1cccc2cccc(C#N)c12 · InChIKey XBENBKUMYAUPFF-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 | 43.2 | 63.0 | +19.8 |
| 2 | 141.9 | 161.5 | +19.6 |
| 3 | 153.8 | 162.9 | +9.1 |
| 4 | 154.0 | 163.7 | +9.6 |
| 5 | 185.7 | 203.0 | +17.3 |
| 6 | 215.3 | 226.1 | +10.8 |
| 7 | 344.5 | 364.0 | +19.5 |
| 8 | 370.8 | 385.9 | +15.1 |
| 9 | 380.7 | 391.6 | +10.9 |
| 10 | 442.4 | 458.8 | +16.4 |
| 11 | 471.6 | 477.6 | +6.0 |
| 12 | 481.3 | 492.7 | +11.4 |
| 13 | 544.1 | 549.6 | +5.5 |
| 14 | 545.4 | 552.3 | +6.9 |
| 15 | 553.0 | 567.8 | +14.7 |
| 16 | 573.8 | 588.4 | +14.6 |
| 17 | 637.8 | 648.9 | +11.1 |
| 18 | 650.3 | 662.7 | +12.4 |
| 19 | 653.4 | 664.8 | +11.4 |
| 20 | 780.5 | 795.6 | +15.1 |
| 21 | 786.4 | 798.1 | +11.7 |
| 22 | 797.9 | 805.4 | +7.5 |
| 23 | 804.5 | 807.8 | +3.3 |
| 24 | 847.3 | 866.1 | +18.8 |
| 25 | 931.3 | 955.8 | +24.5 |
| 26 | 948.4 | 972.0 | +23.7 |
| 27 | 985.6 | 1010.0 | +24.4 |
| 28 | 996.6 | 1017.3 | +20.7 |
| 29 | 997.2 | 1027.0 | +29.7 |
| 30 | 1054.1 | 1059.4 | +5.3 |
| 31 | 1122.7 | 1130.6 | +7.9 |
| 32 | 1142.0 | 1150.9 | +8.9 |
| 33 | 1198.2 | 1186.1 | -12.1 |
| 34 | 1206.4 | 1209.5 | +3.1 |
| 35 | 1247.7 | 1235.0 | -12.7 |
| 36 | 1262.8 | 1268.3 | +5.5 |
| 37 | 1287.5 | 1299.5 | +12.0 |
| 38 | 1377.0 | 1360.1 | -16.9 |
| 39 | 1394.1 | 1399.7 | +5.6 |
| 40 | 1410.8 | 1425.5 | +14.7 |
| 41 | 1475.3 | 1483.3 | +8.0 |
| 42 | 1505.6 | 1524.5 | +19.0 |
| 43 | 1560.8 | 1594.6 | +33.8 |
| 44 | 1624.4 | 1660.8 | +36.4 |
| 45 | 1645.1 | 1671.4 | +26.3 |
| 46 | 1663.1 | 1704.8 | +41.7 |
| 47 | 2343.3 | 2384.3 | +41.0 |
| 48 | 2344.4 | 2386.9 | +42.4 |
| 49 | 3192.5 | 3236.0 | +43.5 |
| 50 | 3196.4 | 3238.1 | +41.7 |
| 51 | 3212.9 | 3254.9 | +42.0 |
| 52 | 3213.4 | 3255.2 | +41.8 |
| 53 | 3226.6 | 3267.9 | +41.3 |
| 54 | 3226.7 | 3268.3 | +41.6 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 12 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, 2026-09-28 14:41:10 → 2026-09-28 15:30:05, 2934 s, peak 4.25 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest