naphthalene+F+NO2 C10H6FNO2
B_02339c1246 · SMILES O=[N+]([O-])c1cc(F)cc2ccccc12 · InChIKey ARQWZKZNEKWQTR-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 | 50.1 | 104.6 | +54.5 |
| 2 | 95.4 | 123.1 | +27.7 |
| 3 | 143.4 | 157.4 | +14.0 |
| 4 | 203.3 | 212.4 | +9.1 |
| 5 | 222.5 | 236.9 | +14.5 |
| 6 | 280.6 | 286.6 | +5.9 |
| 7 | 313.9 | 324.6 | +10.8 |
| 8 | 367.7 | 375.9 | +8.2 |
| 9 | 400.6 | 413.1 | +12.6 |
| 10 | 443.6 | 450.8 | +7.2 |
| 11 | 451.3 | 456.9 | +5.6 |
| 12 | 488.8 | 493.1 | +4.4 |
| 13 | 519.0 | 526.6 | +7.6 |
| 14 | 542.5 | 556.4 | +13.9 |
| 15 | 613.0 | 623.4 | +10.3 |
| 16 | 634.1 | 643.2 | +9.1 |
| 17 | 648.0 | 653.1 | +5.1 |
| 18 | 739.4 | 753.0 | +13.7 |
| 19 | 766.1 | 774.9 | +8.9 |
| 20 | 770.1 | 781.1 | +10.9 |
| 21 | 790.1 | 805.0 | +14.9 |
| 22 | 802.7 | 817.2 | +14.5 |
| 23 | 874.4 | 884.5 | +10.1 |
| 24 | 889.9 | 899.4 | +9.5 |
| 25 | 893.0 | 906.9 | +13.9 |
| 26 | 913.6 | 930.5 | +16.8 |
| 27 | 970.8 | 995.5 | +24.8 |
| 28 | 990.6 | 1007.5 | +16.9 |
| 29 | 1003.3 | 1029.5 | +26.2 |
| 30 | 1028.6 | 1036.8 | +8.2 |
| 31 | 1067.3 | 1077.4 | +10.1 |
| 32 | 1154.5 | 1160.4 | +5.9 |
| 33 | 1185.4 | 1172.7 | -12.8 |
| 34 | 1206.7 | 1210.5 | +3.8 |
| 35 | 1214.1 | 1214.9 | +0.8 |
| 36 | 1273.5 | 1268.4 | -5.0 |
| 37 | 1310.2 | 1313.3 | +3.1 |
| 38 | 1382.8 | 1394.7 | +11.9 |
| 39 | 1390.1 | 1400.7 | +10.6 |
| 40 | 1397.8 | 1420.0 | +22.2 |
| 41 | 1431.1 | 1438.1 | +7.0 |
| 42 | 1479.1 | 1494.2 | +15.0 |
| 43 | 1505.4 | 1523.8 | +18.4 |
| 44 | 1562.6 | 1592.9 | +30.4 |
| 45 | 1621.7 | 1650.8 | +29.1 |
| 46 | 1634.4 | 1662.9 | +28.5 |
| 47 | 1668.7 | 1696.2 | +27.5 |
| 48 | 1689.7 | 1734.1 | +44.4 |
| 49 | 3188.8 | 3231.5 | +42.7 |
| 50 | 3200.1 | 3242.5 | +42.4 |
| 51 | 3213.8 | 3256.0 | +42.2 |
| 52 | 3219.9 | 3261.6 | +41.7 |
| 53 | 3263.6 | 3305.5 | +41.9 |
| 54 | 3277.9 | 3321.9 | +44.0 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 3 cm⁻¹; wb97x max |Δω| 5 cm⁻¹.
Provenance
- Releases: layerB_interim_2026-09-25
- Entered the corpus as: cores with one or two substituents, enumerated from the parents (layer B)
- Run: ubuntu-32gb-hel1-21, 2026-09-25 08:06:00 → 2026-09-25 09:00:29, 3268 s, peak 4.38 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest