naphthalene+F+CN C11H6FN
B_18c473d7dd · SMILES N#Cc1cccc2ccc(F)cc12 · InChIKey HJYLJZNRJNAURD-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 | 94.0 | 108.5 | +14.6 |
| 2 | 124.2 | 142.1 | +17.9 |
| 3 | 145.8 | 161.2 | +15.4 |
| 4 | 197.1 | 211.8 | +14.7 |
| 5 | 295.7 | 307.7 | +12.0 |
| 6 | 307.9 | 321.1 | +13.2 |
| 7 | 394.6 | 398.8 | +4.2 |
| 8 | 398.9 | 416.1 | +17.2 |
| 9 | 451.8 | 459.2 | +7.4 |
| 10 | 467.9 | 479.3 | +11.4 |
| 11 | 494.9 | 498.8 | +3.9 |
| 12 | 523.5 | 528.0 | +4.6 |
| 13 | 541.6 | 554.8 | +13.2 |
| 14 | 589.0 | 602.8 | +13.8 |
| 15 | 601.3 | 614.3 | +13.0 |
| 16 | 668.3 | 685.8 | +17.5 |
| 17 | 714.4 | 719.6 | +5.2 |
| 18 | 723.5 | 726.9 | +3.4 |
| 19 | 762.1 | 775.0 | +12.9 |
| 20 | 795.5 | 811.6 | +16.1 |
| 21 | 850.0 | 868.6 | +18.6 |
| 22 | 872.2 | 880.0 | +7.8 |
| 23 | 888.9 | 903.1 | +14.2 |
| 24 | 934.9 | 955.6 | +20.7 |
| 25 | 948.2 | 964.0 | +15.8 |
| 26 | 960.2 | 992.8 | +32.6 |
| 27 | 985.5 | 1017.4 | +31.9 |
| 28 | 1048.1 | 1056.7 | +8.6 |
| 29 | 1103.9 | 1109.4 | +5.5 |
| 30 | 1165.9 | 1161.0 | -4.9 |
| 31 | 1199.5 | 1197.9 | -1.6 |
| 32 | 1220.3 | 1215.2 | -5.1 |
| 33 | 1251.1 | 1247.1 | -4.0 |
| 34 | 1287.7 | 1294.5 | +6.9 |
| 35 | 1298.1 | 1301.7 | +3.6 |
| 36 | 1362.4 | 1360.2 | -2.2 |
| 37 | 1407.0 | 1408.2 | +1.3 |
| 38 | 1424.2 | 1427.3 | +3.1 |
| 39 | 1493.0 | 1505.0 | +11.9 |
| 40 | 1505.9 | 1528.0 | +22.1 |
| 41 | 1562.9 | 1591.8 | +28.9 |
| 42 | 1632.7 | 1668.1 | +35.3 |
| 43 | 1650.0 | 1678.5 | +28.5 |
| 44 | 1686.1 | 1727.9 | +41.8 |
| 45 | 2341.2 | 2381.8 | +40.6 |
| 46 | 3189.0 | 3232.3 | +43.2 |
| 47 | 3196.9 | 3239.5 | +42.5 |
| 48 | 3209.5 | 3251.5 | +42.0 |
| 49 | 3223.3 | 3265.2 | +42.0 |
| 50 | 3228.0 | 3269.6 | +41.6 |
| 51 | 3228.6 | 3270.1 | +41.6 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 3 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 08:33:28 → 2026-09-27 09:11:31, 2282 s, peak 3.8 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest