naphthalene+NH2+F C10H8FN
B_0f5efcc001 · SMILES Nc1ccc(F)c2ccccc12 · InChIKey OHGQJGPCYSDTGN-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 | 133.7 | 146.7 | +13.0 |
| 2 | 146.8 | 154.2 | +7.4 |
| 3 | 193.8 | 206.7 | +12.9 |
| 4 | 257.3 | 263.7 | +6.3 |
| 5 | 297.3 | 317.7 | +20.3 |
| 6 | 333.4 | 351.5 | +18.1 |
| 7 | 383.2 | 396.2 | +13.0 |
| 8 | 426.6 | 436.9 | +10.3 |
| 9 | 457.6 | 460.0 | +2.3 |
| 10 | 473.3 | 485.8 | +12.5 |
| 11 | 488.5 | 493.3 | +4.8 |
| 12 | 549.0 | 554.4 | +5.4 |
| 13 | 566.0 | 571.2 | +5.2 |
| 14 | 603.3 | 614.8 | +11.6 |
| 15 | 629.0 | 646.1 | +17.0 |
| 16 | 705.5 | 718.5 | +13.0 |
| 17 | 719.5 | 726.1 | +6.6 |
| 18 | 766.4 | 774.4 | +8.0 |
| 19 | 771.5 | 786.6 | +15.1 |
| 20 | 785.7 | 798.3 | +12.7 |
| 21 | 812.4 | 817.9 | +5.5 |
| 22 | 830.1 | 853.1 | +23.0 |
| 23 | 875.5 | 893.4 | +17.9 |
| 24 | 905.5 | 933.3 | +27.7 |
| 25 | 955.1 | 987.7 | +32.7 |
| 26 | 990.7 | 1020.0 | +29.3 |
| 27 | 1032.8 | 1040.7 | +7.9 |
| 28 | 1062.9 | 1072.2 | +9.3 |
| 29 | 1080.3 | 1088.0 | +7.8 |
| 30 | 1156.3 | 1149.9 | -6.4 |
| 31 | 1183.9 | 1184.5 | +0.6 |
| 32 | 1189.3 | 1190.6 | +1.3 |
| 33 | 1204.6 | 1211.4 | +6.7 |
| 34 | 1278.2 | 1271.2 | -7.0 |
| 35 | 1286.0 | 1284.0 | -1.9 |
| 36 | 1314.3 | 1317.5 | +3.3 |
| 37 | 1396.5 | 1397.1 | +0.7 |
| 38 | 1428.8 | 1430.2 | +1.3 |
| 39 | 1445.4 | 1458.1 | +12.7 |
| 40 | 1486.3 | 1495.0 | +8.6 |
| 41 | 1514.0 | 1535.4 | +21.4 |
| 42 | 1570.7 | 1600.6 | +30.0 |
| 43 | 1642.3 | 1672.6 | +30.2 |
| 44 | 1660.2 | 1687.1 | +26.9 |
| 45 | 1685.3 | 1717.2 | +31.9 |
| 46 | 1700.0 | 1733.9 | +34.0 |
| 47 | 3180.9 | 3225.1 | +44.2 |
| 48 | 3185.9 | 3229.4 | +43.4 |
| 49 | 3198.8 | 3242.6 | +43.8 |
| 50 | 3210.9 | 3255.5 | +44.6 |
| 51 | 3222.4 | 3264.8 | +42.4 |
| 52 | 3224.7 | 3268.0 | +43.3 |
| 53 | 3529.4 | 3579.5 | +50.1 |
| 54 | 3622.7 | 3674.2 | +51.4 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 7 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 00:36:05 → 2026-09-28 01:19:03, 2577 s, peak 3.88 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest