naphthalene+F+CHO C11H7FO
B_13744fed72 · SMILES O=Cc1ccc(F)c2ccccc12 · InChIKey LZUCGZVKZDBILP-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 | 90.6 | 101.8 | +11.1 |
| 2 | 117.4 | 149.9 | +32.6 |
| 3 | 143.3 | 152.4 | +9.1 |
| 4 | 198.9 | 211.9 | +13.1 |
| 5 | 212.1 | 218.9 | +6.8 |
| 6 | 276.9 | 281.7 | +4.7 |
| 7 | 344.8 | 353.6 | +8.8 |
| 8 | 381.2 | 385.3 | +4.1 |
| 9 | 422.7 | 428.4 | +5.8 |
| 10 | 461.3 | 465.7 | +4.4 |
| 11 | 481.1 | 493.3 | +12.3 |
| 12 | 488.6 | 493.5 | +5.0 |
| 13 | 562.6 | 566.2 | +3.6 |
| 14 | 596.6 | 604.5 | +7.9 |
| 15 | 640.0 | 656.5 | +16.4 |
| 16 | 655.7 | 660.1 | +4.4 |
| 17 | 729.1 | 734.7 | +5.5 |
| 18 | 774.7 | 787.3 | +12.6 |
| 19 | 778.6 | 789.8 | +11.2 |
| 20 | 786.3 | 792.4 | +6.2 |
| 21 | 824.2 | 830.9 | +6.6 |
| 22 | 851.1 | 867.9 | +16.9 |
| 23 | 877.3 | 888.6 | +11.4 |
| 24 | 961.6 | 989.0 | +27.4 |
| 25 | 971.0 | 993.2 | +22.3 |
| 26 | 998.0 | 1026.4 | +28.4 |
| 27 | 1018.5 | 1029.6 | +11.1 |
| 28 | 1021.3 | 1039.5 | +18.2 |
| 29 | 1062.3 | 1071.1 | +8.8 |
| 30 | 1080.1 | 1087.1 | +6.9 |
| 31 | 1179.6 | 1182.2 | +2.7 |
| 32 | 1190.8 | 1187.1 | -3.7 |
| 33 | 1203.5 | 1199.6 | -3.8 |
| 34 | 1247.9 | 1249.1 | +1.2 |
| 35 | 1280.9 | 1274.3 | -6.7 |
| 36 | 1304.7 | 1310.5 | +5.8 |
| 37 | 1374.1 | 1364.0 | -10.1 |
| 38 | 1402.7 | 1407.9 | +5.1 |
| 39 | 1431.6 | 1442.5 | +10.9 |
| 40 | 1469.6 | 1474.0 | +4.4 |
| 41 | 1477.6 | 1484.7 | +7.1 |
| 42 | 1512.0 | 1531.7 | +19.6 |
| 43 | 1569.9 | 1598.0 | +28.1 |
| 44 | 1626.1 | 1662.5 | +36.4 |
| 45 | 1650.1 | 1675.3 | +25.2 |
| 46 | 1682.0 | 1725.4 | +43.4 |
| 47 | 1781.6 | 1814.4 | +32.8 |
| 48 | 2961.9 | 3014.7 | +52.8 |
| 49 | 3192.0 | 3234.5 | +42.5 |
| 50 | 3206.8 | 3249.3 | +42.5 |
| 51 | 3218.4 | 3260.9 | +42.5 |
| 52 | 3225.8 | 3269.9 | +44.1 |
| 53 | 3228.8 | 3272.3 | +43.5 |
| 54 | 3231.2 | 3273.5 | +42.3 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 4 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, 2026-09-27 06:09:27 → 2026-09-27 06:52:03, 2555 s, peak 3.94 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest