fluoranthene+CHO C17H10O
A2_54129467f7 · SMILES O=Cc1ccc2cccc3c2c1-c1ccccc1-3 · InChIKey UPTRJZDZGUKINE-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
78 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 | 66.9 | 86.1 | +19.2 |
| 2 | 112.9 | 127.6 | +14.7 |
| 3 | 116.4 | 135.3 | +18.8 |
| 4 | 153.7 | 182.6 | +28.9 |
| 5 | 197.0 | 205.0 | +8.0 |
| 6 | 226.9 | 232.3 | +5.4 |
| 7 | 232.1 | 243.8 | +11.7 |
| 8 | 301.1 | 307.0 | +5.9 |
| 9 | 316.8 | 320.5 | +3.7 |
| 10 | 320.7 | 329.8 | +9.1 |
| 11 | 444.9 | 448.2 | +3.3 |
| 12 | 445.2 | 453.8 | +8.6 |
| 13 | 453.1 | 465.2 | +12.1 |
| 14 | 485.0 | 487.9 | +2.9 |
| 15 | 501.5 | 513.6 | +12.1 |
| 16 | 516.9 | 524.9 | +8.0 |
| 17 | 570.4 | 575.0 | +4.6 |
| 18 | 574.3 | 588.2 | +13.9 |
| 19 | 599.3 | 604.3 | +5.0 |
| 20 | 635.7 | 639.3 | +3.6 |
| 21 | 643.1 | 651.7 | +8.6 |
| 22 | 673.9 | 686.5 | +12.6 |
| 23 | 681.9 | 690.7 | +8.8 |
| 24 | 755.0 | 761.5 | +6.5 |
| 25 | 765.8 | 777.7 | +11.9 |
| 26 | 774.3 | 787.1 | +12.8 |
| 27 | 781.0 | 789.2 | +8.3 |
| 28 | 802.2 | 817.3 | +15.1 |
| 29 | 819.9 | 837.8 | +17.8 |
| 30 | 850.3 | 869.7 | +19.4 |
| 31 | 900.1 | 920.1 | +20.0 |
| 32 | 910.6 | 924.3 | +13.7 |
| 33 | 918.0 | 942.5 | +24.5 |
| 34 | 959.7 | 968.6 | +8.9 |
| 35 | 960.2 | 989.6 | +29.5 |
| 36 | 960.3 | 996.6 | +36.3 |
| 37 | 977.7 | 1013.2 | +35.5 |
| 38 | 1002.8 | 1028.5 | +25.7 |
| 39 | 1020.4 | 1033.7 | +13.3 |
| 40 | 1028.4 | 1052.9 | +24.4 |
| 41 | 1056.9 | 1065.1 | +8.2 |
| 42 | 1065.5 | 1071.0 | +5.5 |
| 43 | 1121.9 | 1130.9 | +8.9 |
| 44 | 1134.5 | 1145.4 | +10.9 |
| 45 | 1179.1 | 1170.7 | -8.5 |
| 46 | 1193.8 | 1186.6 | -7.3 |
| 47 | 1196.2 | 1197.0 | +0.8 |
| 48 | 1217.5 | 1219.8 | +2.3 |
| 49 | 1229.2 | 1240.3 | +11.0 |
| 50 | 1260.1 | 1268.6 | +8.5 |
| 51 | 1294.0 | 1295.8 | +1.8 |
| 52 | 1326.4 | 1325.1 | -1.3 |
| 53 | 1339.4 | 1339.0 | -0.4 |
| 54 | 1392.9 | 1394.0 | +1.2 |
| 55 | 1414.6 | 1411.3 | -3.2 |
| 56 | 1458.6 | 1467.8 | +9.2 |
| 57 | 1460.6 | 1472.8 | +12.2 |
| 58 | 1474.2 | 1480.7 | +6.5 |
| 59 | 1480.3 | 1494.2 | +14.0 |
| 60 | 1503.8 | 1518.0 | +14.3 |
| 61 | 1512.3 | 1534.6 | +22.3 |
| 62 | 1542.2 | 1569.8 | +27.6 |
| 63 | 1622.5 | 1661.6 | +39.2 |
| 64 | 1631.5 | 1664.8 | +33.3 |
| 65 | 1655.6 | 1692.7 | +37.0 |
| 66 | 1660.3 | 1702.4 | +42.1 |
| 67 | 1671.4 | 1711.4 | +40.0 |
| 68 | 1791.0 | 1825.6 | +34.6 |
| 69 | 2909.6 | 2961.3 | +51.6 |
| 70 | 3176.5 | 3220.7 | +44.2 |
| 71 | 3181.7 | 3224.8 | +43.1 |
| 72 | 3184.0 | 3226.9 | +42.9 |
| 73 | 3192.4 | 3235.4 | +43.1 |
| 74 | 3195.0 | 3237.2 | +42.2 |
| 75 | 3199.2 | 3242.7 | +43.6 |
| 76 | 3206.7 | 3249.4 | +42.7 |
| 77 | 3209.5 | 3251.5 | +42.0 |
| 78 | 3264.3 | 3309.6 | +45.3 |
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 18:32:18 → 2026-10-02 21:22:58, 10239 s, peak 7.16 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest