fluoranthene+ C16H10
P3c_428228e5a5 · SMILES c1ccc2c(c1)-c1cccc3cccc-2c13 · InChIKey GVEPBJHOBDJJJI-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 | 99.0 | 113.7 | +14.7 |
| 2 | 121.5 | 124.8 | +3.3 |
| 3 | 165.2 | 173.9 | +8.7 |
| 4 | 166.1 | 191.7 | +25.6 |
| 5 | 245.9 | 251.7 | +5.8 |
| 6 | 283.0 | 290.5 | +7.5 |
| 7 | 335.6 | 331.0 | -4.5 |
| 8 | 384.0 | 411.9 | +27.9 |
| 9 | 409.0 | 430.2 | +21.1 |
| 10 | 423.3 | 434.0 | +10.8 |
| 11 | 454.6 | 466.3 | +11.7 |
| 12 | 488.8 | 488.0 | -0.8 |
| 13 | 527.0 | 531.4 | +4.4 |
| 14 | 558.2 | 556.6 | -1.6 |
| 15 | 563.1 | 567.4 | +4.3 |
| 16 | 602.3 | 595.6 | -6.7 |
| 17 | 618.2 | 619.0 | +0.8 |
| 18 | 640.0 | 646.6 | +6.6 |
| 19 | 647.9 | 652.4 | +4.5 |
| 20 | 731.7 | 738.1 | +6.4 |
| 21 | 744.0 | 749.1 | +5.1 |
| 22 | 760.2 | 767.4 | +7.1 |
| 23 | 779.1 | 787.4 | +8.3 |
| 24 | 804.0 | 809.3 | +5.3 |
| 25 | 811.3 | 813.5 | +2.1 |
| 26 | 841.9 | 847.0 | +5.1 |
| 27 | 907.4 | 874.5 | -32.9 |
| 28 | 909.5 | 922.6 | +13.1 |
| 29 | 939.5 | 929.6 | -10.0 |
| 30 | 957.6 | 961.2 | +3.6 |
| 31 | 965.2 | 979.1 | +13.8 |
| 32 | 968.8 | 987.7 | +18.9 |
| 33 | 985.4 | 992.2 | +6.9 |
| 34 | 1003.5 | 1030.3 | +26.8 |
| 35 | 1006.7 | 1036.3 | +29.6 |
| 36 | 1011.9 | 1037.1 | +25.2 |
| 37 | 1040.8 | 1041.4 | +0.6 |
| 38 | 1058.2 | 1062.6 | +4.4 |
| 39 | 1081.2 | 1089.8 | +8.6 |
| 40 | 1104.9 | 1110.0 | +5.1 |
| 41 | 1122.3 | 1133.4 | +11.1 |
| 42 | 1163.6 | 1157.9 | -5.7 |
| 43 | 1203.0 | 1193.0 | -10.0 |
| 44 | 1218.5 | 1217.3 | -1.3 |
| 45 | 1250.7 | 1243.7 | -7.0 |
| 46 | 1255.4 | 1257.3 | +1.9 |
| 47 | 1293.6 | 1275.6 | -18.1 |
| 48 | 1312.1 | 1313.8 | +1.7 |
| 49 | 1350.0 | 1341.1 | -8.9 |
| 50 | 1379.7 | 1385.2 | +5.5 |
| 51 | 1417.8 | 1418.0 | +0.2 |
| 52 | 1449.2 | 1449.1 | -0.1 |
| 53 | 1468.3 | 1478.1 | +9.9 |
| 54 | 1474.1 | 1490.2 | +16.0 |
| 55 | 1491.4 | 1500.2 | +8.8 |
| 56 | 1502.9 | 1518.9 | +16.0 |
| 57 | 1536.5 | 1554.9 | +18.4 |
| 58 | 1559.5 | 1584.3 | +24.8 |
| 59 | 1594.7 | 1630.9 | +36.1 |
| 60 | 1606.9 | 1644.6 | +37.7 |
| 61 | 1622.9 | 1658.8 | +35.9 |
| 62 | 1659.8 | 1695.0 | +35.2 |
| 63 | 3210.1 | 3250.1 | +40.1 |
| 64 | 3210.9 | 3251.2 | +40.3 |
| 65 | 3211.5 | 3252.0 | +40.5 |
| 66 | 3212.8 | 3252.7 | +39.9 |
| 67 | 3218.2 | 3257.9 | +39.7 |
| 68 | 3219.6 | 3260.5 | +40.9 |
| 69 | 3223.7 | 3263.5 | +39.8 |
| 70 | 3229.7 | 3269.2 | +39.5 |
| 71 | 3231.6 | 3272.5 | +40.9 |
| 72 | 3235.2 | 3275.4 | +40.2 |
Provenance
- Releases: none yet
- Entered the corpus as: pool 3, chosen by rule (decision 54): cations of finished parents (layer P3c)
- Run: ubuntu-32gb-hel1-2, 2026-10-13 04:19:57 → 2026-10-13 08:33:16, 15198 s, peak 5.79 GB, deck 37f37863836d
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest