fluoranthene+OCH3 C17H12O
A2_a93989fbcf · SMILES COc1ccc2cccc3c2c1-c1ccccc1-3 · InChIKey JOSFDKXWYCAZPE-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
84 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 | 61.6 | 83.9 | +22.3 |
| 2 | 98.3 | 113.1 | +14.8 |
| 3 | 126.0 | 138.6 | +12.6 |
| 4 | 139.3 | 150.5 | +11.2 |
| 5 | 150.1 | 154.4 | +4.3 |
| 6 | 208.1 | 219.0 | +10.9 |
| 7 | 251.3 | 258.9 | +7.6 |
| 8 | 256.4 | 261.5 | +5.0 |
| 9 | 303.2 | 309.7 | +6.4 |
| 10 | 353.8 | 362.5 | +8.7 |
| 11 | 359.0 | 363.2 | +4.2 |
| 12 | 364.2 | 369.5 | +5.2 |
| 13 | 444.8 | 452.7 | +7.9 |
| 14 | 446.5 | 458.0 | +11.5 |
| 15 | 465.4 | 469.8 | +4.4 |
| 16 | 494.0 | 497.2 | +3.2 |
| 17 | 539.2 | 550.8 | +11.6 |
| 18 | 577.3 | 580.1 | +2.9 |
| 19 | 582.3 | 596.2 | +13.8 |
| 20 | 601.9 | 607.8 | +5.9 |
| 21 | 627.4 | 633.5 | +6.1 |
| 22 | 640.4 | 645.1 | +4.7 |
| 23 | 677.7 | 692.0 | +14.3 |
| 24 | 686.9 | 697.4 | +10.5 |
| 25 | 717.0 | 720.4 | +3.4 |
| 26 | 759.9 | 774.1 | +14.2 |
| 27 | 770.0 | 782.9 | +13.0 |
| 28 | 776.7 | 783.9 | +7.2 |
| 29 | 794.6 | 808.8 | +14.2 |
| 30 | 804.1 | 820.0 | +15.8 |
| 31 | 838.1 | 855.6 | +17.5 |
| 32 | 890.1 | 911.8 | +21.7 |
| 33 | 913.0 | 921.7 | +8.6 |
| 34 | 916.4 | 941.5 | +25.1 |
| 35 | 933.0 | 947.8 | +14.8 |
| 36 | 937.8 | 969.4 | +31.6 |
| 37 | 938.6 | 971.0 | +32.4 |
| 38 | 965.7 | 1001.5 | +35.8 |
| 39 | 979.0 | 1004.8 | +25.8 |
| 40 | 998.1 | 1012.1 | +14.0 |
| 41 | 1051.9 | 1058.5 | +6.6 |
| 42 | 1058.9 | 1067.1 | +8.2 |
| 43 | 1101.5 | 1116.2 | +14.7 |
| 44 | 1125.3 | 1135.6 | +10.3 |
| 45 | 1136.8 | 1142.3 | +5.5 |
| 46 | 1181.4 | 1173.8 | -7.6 |
| 47 | 1181.7 | 1183.5 | +1.8 |
| 48 | 1191.6 | 1186.7 | -4.9 |
| 49 | 1199.7 | 1193.5 | -6.2 |
| 50 | 1216.6 | 1219.0 | +2.5 |
| 51 | 1230.7 | 1228.6 | -2.2 |
| 52 | 1262.2 | 1268.4 | +6.3 |
| 53 | 1286.1 | 1293.2 | +7.1 |
| 54 | 1313.7 | 1314.9 | +1.3 |
| 55 | 1325.1 | 1331.4 | +6.3 |
| 56 | 1346.9 | 1339.0 | -7.9 |
| 57 | 1404.7 | 1400.5 | -4.2 |
| 58 | 1415.7 | 1418.9 | +3.2 |
| 59 | 1460.2 | 1465.6 | +5.4 |
| 60 | 1470.6 | 1480.4 | +9.8 |
| 61 | 1482.2 | 1497.5 | +15.3 |
| 62 | 1496.3 | 1505.0 | +8.7 |
| 63 | 1506.2 | 1516.2 | +10.0 |
| 64 | 1522.6 | 1530.0 | +7.4 |
| 65 | 1525.8 | 1539.9 | +14.2 |
| 66 | 1533.2 | 1552.2 | +19.0 |
| 67 | 1548.7 | 1573.5 | +24.8 |
| 68 | 1628.6 | 1660.0 | +31.4 |
| 69 | 1650.1 | 1685.2 | +35.1 |
| 70 | 1660.1 | 1692.1 | +31.9 |
| 71 | 1661.9 | 1705.3 | +43.5 |
| 72 | 1674.1 | 1717.3 | +43.2 |
| 73 | 3031.9 | 3067.9 | +36.0 |
| 74 | 3093.9 | 3141.6 | +47.8 |
| 75 | 3160.6 | 3203.8 | +43.3 |
| 76 | 3177.5 | 3220.6 | +43.1 |
| 77 | 3178.0 | 3221.6 | +43.6 |
| 78 | 3185.9 | 3230.0 | +44.1 |
| 79 | 3187.0 | 3230.7 | +43.7 |
| 80 | 3188.3 | 3231.4 | +43.1 |
| 81 | 3202.6 | 3245.9 | +43.3 |
| 82 | 3204.2 | 3246.9 | +42.7 |
| 83 | 3220.7 | 3263.8 | +43.1 |
| 84 | 3224.3 | 3269.2 | +44.9 |
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, 2026-10-04 08:46:00 → 2026-10-04 12:01:34, 11733 s, peak 7.52 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest