carbazole+F C12H8FN
A2_e4ae65b774 · SMILES Fc1cccc2c1[nH]c1ccccc12 · InChIKey HPJCIBVGJBEJPU-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
60 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 | 93.9 | 107.3 | +13.4 |
| 2 | 127.1 | 138.1 | +11.0 |
| 3 | 180.0 | 186.3 | +6.2 |
| 4 | 240.4 | 250.6 | +10.2 |
| 5 | 286.7 | 302.3 | +15.6 |
| 6 | 297.7 | 311.7 | +14.0 |
| 7 | 311.9 | 314.8 | +2.9 |
| 8 | 363.7 | 377.5 | +13.8 |
| 9 | 442.4 | 449.9 | +7.4 |
| 10 | 448.7 | 452.0 | +3.3 |
| 11 | 512.4 | 516.7 | +4.4 |
| 12 | 543.0 | 556.8 | +13.8 |
| 13 | 570.5 | 583.8 | +13.3 |
| 14 | 579.6 | 586.3 | +6.6 |
| 15 | 590.3 | 595.4 | +5.1 |
| 16 | 590.7 | 606.5 | +15.8 |
| 17 | 651.5 | 656.0 | +4.5 |
| 18 | 717.2 | 722.4 | +5.2 |
| 19 | 720.0 | 740.0 | +20.0 |
| 20 | 758.9 | 774.0 | +15.0 |
| 21 | 763.7 | 780.8 | +17.1 |
| 22 | 792.7 | 812.3 | +19.6 |
| 23 | 858.0 | 865.8 | +7.8 |
| 24 | 860.7 | 883.2 | +22.5 |
| 25 | 880.4 | 887.4 | +7.0 |
| 26 | 883.9 | 909.0 | +25.1 |
| 27 | 927.1 | 942.0 | +14.9 |
| 28 | 935.4 | 959.5 | +24.1 |
| 29 | 943.7 | 980.3 | +36.6 |
| 30 | 968.3 | 1001.3 | +33.0 |
| 31 | 1047.5 | 1057.0 | +9.4 |
| 32 | 1080.6 | 1087.0 | +6.4 |
| 33 | 1102.0 | 1112.8 | +10.8 |
| 34 | 1151.5 | 1158.0 | +6.5 |
| 35 | 1187.9 | 1182.4 | -5.5 |
| 36 | 1192.3 | 1192.2 | -0.1 |
| 37 | 1240.3 | 1245.8 | +5.5 |
| 38 | 1263.9 | 1273.2 | +9.3 |
| 39 | 1287.3 | 1297.5 | +10.2 |
| 40 | 1314.7 | 1323.0 | +8.4 |
| 41 | 1349.9 | 1341.4 | -8.5 |
| 42 | 1365.4 | 1357.2 | -8.2 |
| 43 | 1388.5 | 1371.8 | -16.7 |
| 44 | 1442.1 | 1448.1 | +6.0 |
| 45 | 1480.4 | 1494.6 | +14.2 |
| 46 | 1503.7 | 1515.3 | +11.6 |
| 47 | 1537.6 | 1557.7 | +20.2 |
| 48 | 1554.4 | 1576.4 | +22.0 |
| 49 | 1633.2 | 1665.1 | +32.0 |
| 50 | 1638.8 | 1672.4 | +33.6 |
| 51 | 1671.4 | 1709.1 | +37.7 |
| 52 | 1692.6 | 1736.4 | +43.8 |
| 53 | 3183.5 | 3226.5 | +43.1 |
| 54 | 3189.7 | 3232.9 | +43.2 |
| 55 | 3194.0 | 3236.6 | +42.5 |
| 56 | 3199.9 | 3242.9 | +43.0 |
| 57 | 3208.6 | 3251.1 | +42.5 |
| 58 | 3210.8 | 3253.4 | +42.6 |
| 59 | 3224.2 | 3266.9 | +42.7 |
| 60 | 3673.2 | 3719.6 | +46.4 |
Provenance
- Releases: none yet
- Entered the corpus as: substituted three- and four-ring cores, enumerated from the parents (layer A′) (layer A2)
- Run: Asus18, 2026-10-11 23:48:52 → 2026-10-12 01:28:01, 5948 s, peak 4.14 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest