fluoranthene+CHO C17H10O
A2_9d46ea3cb6 · SMILES O=Cc1cccc2c1-c1cccc3cccc-2c13 · InChIKey XRQRQDCKWNKQNL-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 | 60.8 | 72.5 | +11.7 |
| 2 | 99.8 | 116.6 | +16.8 |
| 3 | 137.7 | 157.2 | +19.4 |
| 4 | 173.4 | 185.6 | +12.2 |
| 5 | 189.7 | 198.6 | +8.9 |
| 6 | 228.2 | 231.3 | +3.2 |
| 7 | 231.6 | 236.5 | +4.9 |
| 8 | 278.5 | 283.4 | +4.9 |
| 9 | 316.1 | 319.0 | +2.9 |
| 10 | 346.6 | 348.6 | +2.0 |
| 11 | 442.9 | 454.5 | +11.6 |
| 12 | 451.9 | 457.4 | +5.5 |
| 13 | 472.7 | 480.6 | +7.9 |
| 14 | 476.4 | 481.6 | +5.1 |
| 15 | 514.7 | 521.5 | +6.8 |
| 16 | 520.4 | 526.0 | +5.6 |
| 17 | 562.5 | 564.5 | +2.0 |
| 18 | 581.7 | 591.1 | +9.4 |
| 19 | 589.2 | 594.3 | +5.1 |
| 20 | 631.7 | 636.2 | +4.4 |
| 21 | 641.3 | 648.3 | +7.1 |
| 22 | 654.1 | 666.5 | +12.5 |
| 23 | 680.1 | 686.4 | +6.3 |
| 24 | 757.8 | 766.8 | +9.0 |
| 25 | 781.1 | 787.0 | +5.9 |
| 26 | 784.0 | 793.2 | +9.2 |
| 27 | 797.1 | 808.4 | +11.4 |
| 28 | 819.7 | 823.3 | +3.5 |
| 29 | 824.9 | 839.4 | +14.5 |
| 30 | 851.6 | 862.9 | +11.3 |
| 31 | 853.7 | 864.8 | +11.2 |
| 32 | 917.0 | 942.4 | +25.4 |
| 33 | 923.5 | 949.5 | +26.0 |
| 34 | 952.1 | 973.1 | +21.0 |
| 35 | 965.0 | 974.9 | +9.9 |
| 36 | 970.5 | 1002.1 | +31.6 |
| 37 | 972.2 | 1004.2 | +32.0 |
| 38 | 1001.3 | 1027.5 | +26.2 |
| 39 | 1023.4 | 1035.0 | +11.5 |
| 40 | 1027.1 | 1045.5 | +18.4 |
| 41 | 1068.7 | 1068.1 | -0.6 |
| 42 | 1074.8 | 1085.0 | +10.2 |
| 43 | 1100.7 | 1110.7 | +10.0 |
| 44 | 1140.1 | 1148.6 | +8.5 |
| 45 | 1176.0 | 1163.9 | -12.1 |
| 46 | 1196.1 | 1192.2 | -3.9 |
| 47 | 1215.6 | 1212.8 | -2.8 |
| 48 | 1222.2 | 1228.5 | +6.3 |
| 49 | 1240.0 | 1241.3 | +1.3 |
| 50 | 1260.1 | 1263.6 | +3.5 |
| 51 | 1282.5 | 1289.4 | +6.9 |
| 52 | 1309.7 | 1307.7 | -2.0 |
| 53 | 1358.9 | 1351.5 | -7.4 |
| 54 | 1412.6 | 1403.0 | -9.6 |
| 55 | 1418.2 | 1421.5 | +3.3 |
| 56 | 1432.3 | 1441.7 | +9.4 |
| 57 | 1464.3 | 1467.9 | +3.6 |
| 58 | 1472.1 | 1479.6 | +7.5 |
| 59 | 1490.7 | 1503.5 | +12.8 |
| 60 | 1493.4 | 1510.8 | +17.3 |
| 61 | 1518.7 | 1542.1 | +23.4 |
| 62 | 1543.2 | 1571.6 | +28.4 |
| 63 | 1603.8 | 1644.5 | +40.7 |
| 64 | 1642.5 | 1674.5 | +32.0 |
| 65 | 1649.9 | 1688.8 | +38.9 |
| 66 | 1656.1 | 1692.3 | +36.3 |
| 67 | 1674.7 | 1717.8 | +43.1 |
| 68 | 1791.8 | 1826.6 | +34.9 |
| 69 | 2908.5 | 2960.1 | +51.5 |
| 70 | 3180.7 | 3224.0 | +43.4 |
| 71 | 3182.2 | 3225.1 | +42.9 |
| 72 | 3182.6 | 3226.1 | +43.5 |
| 73 | 3188.9 | 3232.1 | +43.2 |
| 74 | 3191.4 | 3233.5 | +42.1 |
| 75 | 3201.1 | 3243.9 | +42.7 |
| 76 | 3205.7 | 3248.2 | +42.4 |
| 77 | 3210.3 | 3253.2 | +42.9 |
| 78 | 3267.5 | 3310.2 | +42.7 |
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, 2026-10-03 23:54:59 → 2026-10-04 02:44:16, 10156 s, peak 7.16 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest