fluoranthene+CH3+ C17H12
P3c_2f079d63a1 · SMILES Cc1cc2c3c(cccc3c1)-c1ccccc1-2 · InChIKey VVRCMNWZFPMXQZ-UHFFFAOYSA-N
Cheap level done imaginary mode, second route pending
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
81 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 | -75.5 | -120.5 | -45.1 |
| 2 | 86.5 | 103.1 | +16.5 |
| 3 | 108.7 | 116.4 | +7.7 |
| 4 | 139.9 | 149.4 | +9.5 |
| 5 | 170.8 | 178.7 | +7.8 |
| 6 | 216.8 | 223.2 | +6.4 |
| 7 | 271.9 | 277.3 | +5.4 |
| 8 | 281.1 | 286.8 | +5.7 |
| 9 | 287.4 | 292.5 | +5.1 |
| 10 | 354.6 | 356.8 | +2.2 |
| 11 | 398.5 | 413.3 | +14.7 |
| 12 | 412.4 | 423.9 | +11.5 |
| 13 | 439.1 | 452.4 | +13.3 |
| 14 | 487.2 | 494.8 | +7.6 |
| 15 | 493.4 | 501.8 | +8.3 |
| 16 | 514.2 | 511.5 | -2.8 |
| 17 | 554.4 | 561.9 | +7.5 |
| 18 | 584.7 | 586.5 | +1.8 |
| 19 | 598.9 | 596.0 | -2.9 |
| 20 | 613.4 | 618.3 | +4.9 |
| 21 | 633.7 | 647.5 | +13.8 |
| 22 | 641.0 | 651.8 | +10.8 |
| 23 | 726.7 | 734.0 | +7.3 |
| 24 | 752.5 | 760.9 | +8.3 |
| 25 | 757.5 | 763.5 | +6.0 |
| 26 | 779.0 | 772.8 | -6.2 |
| 27 | 794.6 | 801.9 | +7.2 |
| 28 | 815.3 | 823.6 | +8.4 |
| 29 | 886.5 | 888.7 | +2.3 |
| 30 | 890.9 | 901.8 | +10.9 |
| 31 | 906.0 | 924.1 | +18.1 |
| 32 | 934.4 | 949.0 | +14.6 |
| 33 | 945.1 | 955.4 | +10.2 |
| 34 | 951.8 | 970.2 | +18.3 |
| 35 | 967.0 | 972.6 | +5.6 |
| 36 | 989.5 | 993.3 | +3.7 |
| 37 | 1004.8 | 1000.2 | -4.5 |
| 38 | 1006.2 | 1032.4 | +26.1 |
| 39 | 1016.7 | 1036.5 | +19.8 |
| 40 | 1038.6 | 1037.8 | -0.8 |
| 41 | 1049.6 | 1048.6 | -1.0 |
| 42 | 1063.7 | 1072.3 | +8.5 |
| 43 | 1075.3 | 1078.3 | +3.0 |
| 44 | 1097.8 | 1104.3 | +6.4 |
| 45 | 1138.8 | 1142.0 | +3.2 |
| 46 | 1178.7 | 1175.5 | -3.2 |
| 47 | 1184.0 | 1188.2 | +4.1 |
| 48 | 1204.9 | 1193.3 | -11.6 |
| 49 | 1248.5 | 1251.6 | +3.2 |
| 50 | 1269.5 | 1266.7 | -2.8 |
| 51 | 1296.9 | 1279.7 | -17.2 |
| 52 | 1309.2 | 1315.7 | +6.5 |
| 53 | 1353.0 | 1345.4 | -7.6 |
| 54 | 1374.3 | 1377.4 | +3.1 |
| 55 | 1392.6 | 1399.4 | +6.8 |
| 56 | 1438.4 | 1435.4 | -3.0 |
| 57 | 1446.8 | 1451.9 | +5.1 |
| 58 | 1456.5 | 1467.1 | +10.6 |
| 59 | 1479.3 | 1497.4 | +18.2 |
| 60 | 1488.1 | 1504.3 | +16.2 |
| 61 | 1501.0 | 1506.6 | +5.5 |
| 62 | 1503.9 | 1510.7 | +6.8 |
| 63 | 1513.9 | 1526.5 | +12.7 |
| 64 | 1538.0 | 1548.9 | +10.8 |
| 65 | 1558.6 | 1568.7 | +10.1 |
| 66 | 1604.2 | 1634.2 | +30.0 |
| 67 | 1610.4 | 1643.0 | +32.6 |
| 68 | 1624.3 | 1666.3 | +42.0 |
| 69 | 1656.3 | 1691.2 | +34.9 |
| 70 | 3055.2 | 3089.5 | +34.3 |
| 71 | 3110.0 | 3159.8 | +49.8 |
| 72 | 3153.8 | 3198.9 | +45.2 |
| 73 | 3204.9 | 3247.4 | +42.6 |
| 74 | 3206.3 | 3248.0 | +41.7 |
| 75 | 3209.7 | 3249.0 | +39.4 |
| 76 | 3211.2 | 3251.3 | +40.1 |
| 77 | 3213.3 | 3253.4 | +40.1 |
| 78 | 3217.1 | 3257.4 | +40.3 |
| 79 | 3223.5 | 3263.1 | +39.6 |
| 80 | 3231.5 | 3271.2 | +39.8 |
| 81 | 3233.5 | 3273.9 | +40.4 |
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, 2026-10-12 06:16:50 → 2026-10-12 11:52:36, 20145 s, peak 6.84 GB, deck 37f37863836d
- Imaginary modes: B3LYP 1, ωB97X 1
- Source files: corpus factory · manifest