carbazole+F C12H8FN
A2_a3755207ed · SMILES Fc1ccc2c(c1)[nH]c1ccccc12 · InChIKey RQGSXFCTBTUNRR-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 | 81.1 | 93.9 | +12.8 |
| 2 | 147.9 | 159.1 | +11.2 |
| 3 | 191.6 | 198.0 | +6.4 |
| 4 | 226.3 | 237.1 | +10.9 |
| 5 | 286.3 | 302.3 | +16.0 |
| 6 | 343.1 | 355.7 | +12.6 |
| 7 | 352.9 | 359.1 | +6.2 |
| 8 | 375.0 | 387.8 | +12.9 |
| 9 | 419.0 | 422.0 | +3.0 |
| 10 | 446.5 | 458.5 | +12.1 |
| 11 | 458.8 | 470.9 | +12.1 |
| 12 | 534.6 | 538.7 | +4.1 |
| 13 | 557.9 | 561.9 | +4.0 |
| 14 | 580.4 | 590.4 | +10.0 |
| 15 | 587.4 | 595.5 | +8.1 |
| 16 | 625.2 | 642.8 | +17.5 |
| 17 | 674.4 | 679.2 | +4.9 |
| 18 | 731.0 | 750.0 | +19.0 |
| 19 | 744.7 | 750.6 | +5.9 |
| 20 | 758.9 | 776.6 | +17.8 |
| 21 | 772.0 | 790.2 | +18.2 |
| 22 | 791.9 | 799.1 | +7.2 |
| 23 | 818.3 | 834.3 | +16.0 |
| 24 | 829.2 | 853.1 | +23.9 |
| 25 | 860.1 | 885.9 | +25.8 |
| 26 | 881.3 | 888.6 | +7.3 |
| 27 | 924.0 | 963.5 | +39.5 |
| 28 | 934.0 | 967.9 | +33.9 |
| 29 | 966.3 | 989.1 | +22.8 |
| 30 | 980.1 | 1000.8 | +20.7 |
| 31 | 1021.0 | 1028.6 | +7.6 |
| 32 | 1049.2 | 1060.0 | +10.8 |
| 33 | 1132.6 | 1138.1 | +5.5 |
| 34 | 1147.9 | 1153.4 | +5.4 |
| 35 | 1184.0 | 1184.3 | +0.4 |
| 36 | 1189.0 | 1188.9 | -0.1 |
| 37 | 1238.1 | 1242.8 | +4.7 |
| 38 | 1260.4 | 1263.8 | +3.4 |
| 39 | 1271.6 | 1284.9 | +13.2 |
| 40 | 1324.4 | 1323.3 | -1.1 |
| 41 | 1346.8 | 1340.9 | -5.9 |
| 42 | 1367.4 | 1354.5 | -12.9 |
| 43 | 1383.9 | 1378.3 | -5.6 |
| 44 | 1426.3 | 1429.0 | +2.7 |
| 45 | 1488.9 | 1504.0 | +15.0 |
| 46 | 1510.6 | 1525.1 | +14.5 |
| 47 | 1538.1 | 1558.6 | +20.5 |
| 48 | 1552.2 | 1573.6 | +21.4 |
| 49 | 1632.7 | 1664.9 | +32.2 |
| 50 | 1638.9 | 1671.5 | +32.7 |
| 51 | 1670.3 | 1706.4 | +36.0 |
| 52 | 1686.5 | 1731.2 | +44.7 |
| 53 | 3182.5 | 3225.7 | +43.2 |
| 54 | 3188.4 | 3231.7 | +43.3 |
| 55 | 3196.7 | 3239.8 | +43.1 |
| 56 | 3199.0 | 3241.9 | +43.0 |
| 57 | 3210.8 | 3253.6 | +42.7 |
| 58 | 3221.2 | 3264.0 | +42.8 |
| 59 | 3227.0 | 3269.0 | +42.0 |
| 60 | 3665.1 | 3712.1 | +47.1 |
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 07:56:06 → 2026-10-11 09:05:14, 4147 s, peak 4.11 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest