naphthalene+F+CN C11H6FN
B_15a37c3aa3 · SMILES N#Cc1cccc2c(F)cccc12 · InChIKey BOEPPNAJNXOIOB-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 | 87.1 | 98.8 | +11.7 |
| 2 | 134.4 | 151.5 | +17.2 |
| 3 | 174.2 | 187.1 | +12.9 |
| 4 | 188.5 | 204.0 | +15.4 |
| 5 | 269.3 | 279.7 | +10.4 |
| 6 | 280.1 | 286.0 | +5.9 |
| 7 | 404.1 | 413.6 | +9.4 |
| 8 | 405.5 | 423.9 | +18.4 |
| 9 | 449.2 | 457.4 | +8.2 |
| 10 | 476.5 | 486.7 | +10.2 |
| 11 | 505.3 | 508.3 | +3.1 |
| 12 | 541.2 | 545.3 | +4.1 |
| 13 | 553.0 | 566.5 | +13.5 |
| 14 | 595.4 | 609.4 | +14.0 |
| 15 | 599.1 | 610.0 | +11.0 |
| 16 | 648.9 | 656.4 | +7.5 |
| 17 | 670.6 | 685.6 | +15.0 |
| 18 | 749.4 | 761.1 | +11.7 |
| 19 | 797.1 | 800.4 | +3.3 |
| 20 | 809.9 | 822.7 | +12.9 |
| 21 | 830.6 | 847.7 | +17.2 |
| 22 | 871.2 | 879.6 | +8.4 |
| 23 | 904.4 | 925.1 | +20.8 |
| 24 | 920.7 | 929.3 | +8.6 |
| 25 | 938.8 | 962.8 | +24.0 |
| 26 | 981.7 | 1012.6 | +30.9 |
| 27 | 991.5 | 1024.4 | +33.0 |
| 28 | 1083.5 | 1086.3 | +2.8 |
| 29 | 1098.7 | 1108.0 | +9.3 |
| 30 | 1173.4 | 1181.5 | +8.1 |
| 31 | 1202.6 | 1192.3 | -10.3 |
| 32 | 1205.5 | 1210.8 | +5.3 |
| 33 | 1255.6 | 1242.2 | -13.3 |
| 34 | 1262.8 | 1273.7 | +10.8 |
| 35 | 1294.5 | 1302.2 | +7.7 |
| 36 | 1373.9 | 1359.3 | -14.6 |
| 37 | 1412.8 | 1419.5 | +6.7 |
| 38 | 1454.7 | 1464.7 | +10.0 |
| 39 | 1459.3 | 1472.2 | +12.9 |
| 40 | 1512.9 | 1531.0 | +18.1 |
| 41 | 1560.2 | 1592.1 | +32.0 |
| 42 | 1633.3 | 1669.8 | +36.4 |
| 43 | 1647.8 | 1675.5 | +27.7 |
| 44 | 1686.1 | 1728.4 | +42.3 |
| 45 | 2341.9 | 2382.5 | +40.6 |
| 46 | 3203.4 | 3245.5 | +42.0 |
| 47 | 3205.0 | 3247.0 | +42.0 |
| 48 | 3219.2 | 3261.3 | +42.1 |
| 49 | 3220.7 | 3262.7 | +42.0 |
| 50 | 3230.2 | 3272.0 | +41.8 |
| 51 | 3231.2 | 3273.8 | +42.6 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 3 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 05:27:52 → 2026-09-27 06:06:17, 2304 s, peak 3.84 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest