carbazole+F C12H8FN
A2_718fd3b85e · SMILES Fc1cccc2[nH]c3ccccc3c12 · InChIKey XJTRMPVQSUJFRA-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 | 98.6 | 112.3 | +13.6 |
| 2 | 129.5 | 137.7 | +8.2 |
| 3 | 176.1 | 180.6 | +4.5 |
| 4 | 238.4 | 249.8 | +11.4 |
| 5 | 285.3 | 301.5 | +16.2 |
| 6 | 315.4 | 325.4 | +10.1 |
| 7 | 357.4 | 366.7 | +9.2 |
| 8 | 363.4 | 368.3 | +4.8 |
| 9 | 421.6 | 424.1 | +2.4 |
| 10 | 446.0 | 451.9 | +5.9 |
| 11 | 539.0 | 551.0 | +12.0 |
| 12 | 547.4 | 552.8 | +5.4 |
| 13 | 559.4 | 563.5 | +4.1 |
| 14 | 575.9 | 580.0 | +4.1 |
| 15 | 581.6 | 596.6 | +15.0 |
| 16 | 608.8 | 628.1 | +19.4 |
| 17 | 663.4 | 668.5 | +5.1 |
| 18 | 709.8 | 715.0 | +5.2 |
| 19 | 726.1 | 743.6 | +17.4 |
| 20 | 760.8 | 773.8 | +13.0 |
| 21 | 768.5 | 787.9 | +19.4 |
| 22 | 782.5 | 801.6 | +19.1 |
| 23 | 809.3 | 815.0 | +5.7 |
| 24 | 854.9 | 880.3 | +25.4 |
| 25 | 863.1 | 884.0 | +20.9 |
| 26 | 880.1 | 886.7 | +6.6 |
| 27 | 933.0 | 963.8 | +30.7 |
| 28 | 943.8 | 981.4 | +37.6 |
| 29 | 974.1 | 1004.1 | +30.0 |
| 30 | 1020.7 | 1028.5 | +7.7 |
| 31 | 1043.4 | 1049.9 | +6.5 |
| 32 | 1078.3 | 1086.2 | +7.9 |
| 33 | 1087.5 | 1094.0 | +6.5 |
| 34 | 1144.1 | 1148.6 | +4.5 |
| 35 | 1185.3 | 1178.0 | -7.3 |
| 36 | 1193.4 | 1188.5 | -4.9 |
| 37 | 1241.9 | 1252.0 | +10.1 |
| 38 | 1253.2 | 1255.7 | +2.5 |
| 39 | 1285.8 | 1294.4 | +8.7 |
| 40 | 1316.7 | 1314.6 | -2.1 |
| 41 | 1338.6 | 1351.2 | +12.6 |
| 42 | 1371.9 | 1356.8 | -15.0 |
| 43 | 1389.6 | 1365.6 | -24.0 |
| 44 | 1444.0 | 1449.2 | +5.2 |
| 45 | 1485.6 | 1500.3 | +14.7 |
| 46 | 1503.0 | 1514.0 | +11.0 |
| 47 | 1537.6 | 1557.2 | +19.6 |
| 48 | 1556.1 | 1576.8 | +20.7 |
| 49 | 1633.4 | 1664.8 | +31.4 |
| 50 | 1640.0 | 1673.3 | +33.3 |
| 51 | 1670.2 | 1705.6 | +35.4 |
| 52 | 1687.1 | 1732.6 | +45.5 |
| 53 | 3184.0 | 3227.1 | +43.1 |
| 54 | 3193.6 | 3236.7 | +43.1 |
| 55 | 3195.3 | 3238.4 | +43.1 |
| 56 | 3206.3 | 3248.9 | +42.6 |
| 57 | 3208.6 | 3251.6 | +43.0 |
| 58 | 3220.6 | 3262.4 | +41.8 |
| 59 | 3226.7 | 3269.0 | +42.3 |
| 60 | 3666.1 | 3713.0 | +46.9 |
Provenance
- Releases: none yet
- Entered the corpus as: substituted three- and four-ring cores, enumerated from the parents (layer A′) (layer A2)
- Run: Asus18, 2026-10-10 18:12:38 → 2026-10-10 19:27:33, 4492 s, peak 4.17 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest