naphthalene+NH2+F C10H8FN
B_159cf9b398 · SMILES Nc1ccc2cccc(F)c2c1 · InChIKey QNXYSINGJNDPPC-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 | 109.5 | 119.4 | +9.9 |
| 2 | 168.1 | 182.2 | +14.1 |
| 3 | 223.9 | 229.2 | +5.3 |
| 4 | 234.2 | 246.9 | +12.6 |
| 5 | 303.8 | 325.6 | +21.8 |
| 6 | 330.7 | 339.6 | +8.9 |
| 7 | 374.4 | 381.6 | +7.2 |
| 8 | 426.3 | 432.2 | +6.0 |
| 9 | 428.4 | 438.1 | +9.7 |
| 10 | 507.1 | 513.3 | +6.2 |
| 11 | 528.5 | 543.4 | +14.9 |
| 12 | 539.6 | 544.3 | +4.7 |
| 13 | 548.0 | 552.9 | +4.9 |
| 14 | 572.9 | 583.9 | +11.0 |
| 15 | 609.6 | 629.1 | +19.5 |
| 16 | 672.9 | 690.8 | +18.0 |
| 17 | 731.2 | 736.6 | +5.4 |
| 18 | 735.2 | 740.5 | +5.2 |
| 19 | 743.3 | 756.6 | +13.4 |
| 20 | 783.6 | 798.4 | +14.8 |
| 21 | 832.3 | 854.0 | +21.7 |
| 22 | 864.9 | 883.0 | +18.0 |
| 23 | 882.7 | 890.1 | +7.4 |
| 24 | 891.8 | 923.4 | +31.6 |
| 25 | 946.2 | 955.3 | +9.1 |
| 26 | 949.0 | 980.1 | +31.1 |
| 27 | 959.5 | 991.0 | +31.5 |
| 28 | 1059.8 | 1067.2 | +7.3 |
| 29 | 1096.0 | 1104.9 | +8.8 |
| 30 | 1127.0 | 1137.5 | +10.5 |
| 31 | 1187.2 | 1179.5 | -7.7 |
| 32 | 1190.0 | 1194.1 | +4.1 |
| 33 | 1254.0 | 1243.8 | -10.1 |
| 34 | 1262.0 | 1267.6 | +5.6 |
| 35 | 1293.3 | 1298.8 | +5.5 |
| 36 | 1321.5 | 1331.8 | +10.3 |
| 37 | 1391.2 | 1381.6 | -9.6 |
| 38 | 1425.0 | 1431.2 | +6.2 |
| 39 | 1439.6 | 1443.8 | +4.2 |
| 40 | 1500.8 | 1514.1 | +13.3 |
| 41 | 1521.0 | 1543.5 | +22.5 |
| 42 | 1568.0 | 1597.0 | +29.0 |
| 43 | 1631.1 | 1664.1 | +32.9 |
| 44 | 1668.8 | 1692.4 | +23.5 |
| 45 | 1688.7 | 1713.8 | +25.1 |
| 46 | 1700.1 | 1740.4 | +40.3 |
| 47 | 3173.8 | 3218.0 | +44.2 |
| 48 | 3184.3 | 3228.0 | +43.7 |
| 49 | 3193.7 | 3237.3 | +43.6 |
| 50 | 3204.9 | 3247.8 | +42.9 |
| 51 | 3205.5 | 3249.9 | +44.5 |
| 52 | 3223.1 | 3265.8 | +42.7 |
| 53 | 3550.1 | 3598.2 | +48.1 |
| 54 | 3649.3 | 3698.8 | +49.6 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 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-hel1-16, 2026-09-27 23:19:19 → 2026-09-27 23:56:46, 2246 s, peak 3.68 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest