pyrene+F C16H9F
A2_545ba22a6a · SMILES Fc1cc2cccc3ccc4cccc1c4c32 · InChIKey CZIKMWRETXSIHD-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
72 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 | 90.8 | 100.3 | +9.5 |
| 2 | 130.9 | 143.0 | +12.0 |
| 3 | 170.7 | 186.7 | +16.0 |
| 4 | 239.5 | 241.4 | +1.8 |
| 5 | 259.1 | 272.4 | +13.3 |
| 6 | 289.6 | 294.7 | +5.1 |
| 7 | 331.6 | 340.6 | +9.0 |
| 8 | 354.0 | 360.2 | +6.2 |
| 9 | 396.8 | 400.7 | +4.0 |
| 10 | 430.4 | 442.2 | +11.8 |
| 11 | 439.6 | 443.9 | +4.4 |
| 12 | 500.7 | 511.9 | +11.3 |
| 13 | 506.2 | 512.8 | +6.6 |
| 14 | 519.5 | 525.2 | +5.7 |
| 15 | 524.9 | 536.6 | +11.8 |
| 16 | 565.6 | 569.9 | +4.3 |
| 17 | 582.5 | 595.1 | +12.6 |
| 18 | 608.5 | 616.7 | +8.2 |
| 19 | 611.1 | 618.8 | +7.7 |
| 20 | 673.9 | 679.2 | +5.3 |
| 21 | 675.7 | 687.0 | +11.3 |
| 22 | 728.0 | 733.1 | +5.1 |
| 23 | 733.1 | 745.8 | +12.7 |
| 24 | 777.4 | 788.1 | +10.7 |
| 25 | 786.1 | 801.2 | +15.0 |
| 26 | 800.2 | 806.6 | +6.4 |
| 27 | 824.8 | 842.1 | +17.3 |
| 28 | 837.0 | 844.9 | +7.9 |
| 29 | 845.8 | 862.0 | +16.2 |
| 30 | 872.5 | 893.9 | +21.5 |
| 31 | 904.3 | 932.4 | +28.1 |
| 32 | 918.0 | 943.6 | +25.7 |
| 33 | 955.1 | 962.8 | +7.7 |
| 34 | 969.0 | 1002.1 | +33.1 |
| 35 | 975.4 | 1010.5 | +35.1 |
| 36 | 983.6 | 1017.4 | +33.8 |
| 37 | 1016.3 | 1025.0 | +8.6 |
| 38 | 1079.5 | 1089.1 | +9.6 |
| 39 | 1101.5 | 1111.5 | +10.0 |
| 40 | 1123.7 | 1130.9 | +7.1 |
| 41 | 1173.5 | 1152.0 | -21.4 |
| 42 | 1183.5 | 1188.6 | +5.1 |
| 43 | 1199.6 | 1205.9 | +6.3 |
| 44 | 1210.4 | 1215.8 | +5.4 |
| 45 | 1243.7 | 1246.2 | +2.5 |
| 46 | 1257.2 | 1255.5 | -1.7 |
| 47 | 1272.9 | 1278.9 | +6.0 |
| 48 | 1314.3 | 1307.1 | -7.2 |
| 49 | 1350.6 | 1340.6 | -10.0 |
| 50 | 1359.1 | 1371.4 | +12.3 |
| 51 | 1417.4 | 1399.7 | -17.7 |
| 52 | 1423.8 | 1434.1 | +10.3 |
| 53 | 1447.4 | 1470.3 | +23.0 |
| 54 | 1468.4 | 1477.3 | +8.8 |
| 55 | 1474.9 | 1496.0 | +21.1 |
| 56 | 1497.9 | 1528.6 | +30.7 |
| 57 | 1538.5 | 1571.3 | +32.8 |
| 58 | 1549.7 | 1575.0 | +25.3 |
| 59 | 1617.2 | 1641.0 | +23.8 |
| 60 | 1640.0 | 1683.2 | +43.2 |
| 61 | 1650.0 | 1686.2 | +36.2 |
| 62 | 1669.3 | 1697.3 | +28.0 |
| 63 | 1694.8 | 1739.6 | +44.7 |
| 64 | 3177.1 | 3221.2 | +44.1 |
| 65 | 3181.0 | 3224.2 | +43.2 |
| 66 | 3182.9 | 3226.3 | +43.4 |
| 67 | 3188.8 | 3232.7 | +43.9 |
| 68 | 3196.6 | 3239.9 | +43.3 |
| 69 | 3200.9 | 3243.8 | +42.8 |
| 70 | 3205.8 | 3249.6 | +43.7 |
| 71 | 3214.2 | 3256.7 | +42.5 |
| 72 | 3227.8 | 3271.5 | +43.7 |
Provenance
- Releases: none yet
- Entered the corpus as: substituted three- and four-ring cores, enumerated from the parents (layer A′) (layer A2)
- Run: ubuntu-32gb-hel1-2, 2026-10-02 12:33:19 → 2026-10-02 14:51:15, 8276 s, peak 6.39 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest