fluoranthene+OCH3 C17H12O
A2_7f8e85ab0f · SMILES COc1cc2c3c(cccc3c1)-c1ccccc1-2 · InChIKey LGOIUULEFLARCS-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 | 60.8 | 76.3 | +15.6 |
| 2 | 95.8 | 105.5 | +9.7 |
| 3 | 115.5 | 127.7 | +12.2 |
| 4 | 153.3 | 160.6 | +7.3 |
| 5 | 153.8 | 163.1 | +9.3 |
| 6 | 215.2 | 218.3 | +3.1 |
| 7 | 245.9 | 255.6 | +9.7 |
| 8 | 270.6 | 275.8 | +5.2 |
| 9 | 295.1 | 301.6 | +6.5 |
| 10 | 314.2 | 320.3 | +6.0 |
| 11 | 332.8 | 338.1 | +5.4 |
| 12 | 384.0 | 388.7 | +4.7 |
| 13 | 441.2 | 452.8 | +11.6 |
| 14 | 451.9 | 463.4 | +11.6 |
| 15 | 464.9 | 470.9 | +6.0 |
| 16 | 525.9 | 530.8 | +4.9 |
| 17 | 530.0 | 539.9 | +9.9 |
| 18 | 545.6 | 547.7 | +2.1 |
| 19 | 604.8 | 607.3 | +2.5 |
| 20 | 614.4 | 627.0 | +12.5 |
| 21 | 624.8 | 628.3 | +3.5 |
| 22 | 633.8 | 643.3 | +9.5 |
| 23 | 657.3 | 668.4 | +11.1 |
| 24 | 668.4 | 674.3 | +5.9 |
| 25 | 729.0 | 736.1 | +7.0 |
| 26 | 757.8 | 769.2 | +11.4 |
| 27 | 770.4 | 781.5 | +11.2 |
| 28 | 794.2 | 808.5 | +14.4 |
| 29 | 817.0 | 823.5 | +6.6 |
| 30 | 822.0 | 832.7 | +10.7 |
| 31 | 867.1 | 888.7 | +21.6 |
| 32 | 871.2 | 893.4 | +22.1 |
| 33 | 888.1 | 903.9 | +15.8 |
| 34 | 894.8 | 914.7 | +19.9 |
| 35 | 909.9 | 933.5 | +23.6 |
| 36 | 934.5 | 950.6 | +16.1 |
| 37 | 943.9 | 972.5 | +28.6 |
| 38 | 969.5 | 999.5 | +30.0 |
| 39 | 976.1 | 1002.5 | +26.4 |
| 40 | 992.7 | 1008.6 | +15.9 |
| 41 | 1052.2 | 1064.1 | +11.9 |
| 42 | 1056.0 | 1065.1 | +9.0 |
| 43 | 1073.7 | 1087.0 | +13.4 |
| 44 | 1111.0 | 1118.6 | +7.6 |
| 45 | 1146.6 | 1152.0 | +5.4 |
| 46 | 1183.5 | 1178.5 | -5.1 |
| 47 | 1189.0 | 1187.6 | -1.4 |
| 48 | 1192.9 | 1188.0 | -4.9 |
| 49 | 1196.8 | 1193.3 | -3.5 |
| 50 | 1203.6 | 1209.2 | +5.6 |
| 51 | 1222.8 | 1220.7 | -2.1 |
| 52 | 1249.8 | 1257.0 | +7.2 |
| 53 | 1277.9 | 1280.3 | +2.4 |
| 54 | 1314.4 | 1311.1 | -3.4 |
| 55 | 1333.1 | 1333.8 | +0.7 |
| 56 | 1359.8 | 1356.0 | -3.8 |
| 57 | 1399.3 | 1404.6 | +5.3 |
| 58 | 1416.4 | 1427.6 | +11.2 |
| 59 | 1446.4 | 1457.0 | +10.6 |
| 60 | 1461.1 | 1470.4 | +9.2 |
| 61 | 1489.3 | 1504.4 | +15.2 |
| 62 | 1497.1 | 1508.8 | +11.8 |
| 63 | 1514.9 | 1531.2 | +16.3 |
| 64 | 1518.5 | 1533.0 | +14.5 |
| 65 | 1522.8 | 1538.5 | +15.7 |
| 66 | 1534.7 | 1539.7 | +5.0 |
| 67 | 1540.5 | 1570.9 | +30.4 |
| 68 | 1631.1 | 1663.4 | +32.3 |
| 69 | 1647.8 | 1682.8 | +35.1 |
| 70 | 1658.8 | 1696.7 | +37.9 |
| 71 | 1665.2 | 1707.8 | +42.6 |
| 72 | 1676.7 | 1720.0 | +43.3 |
| 73 | 3021.9 | 3058.8 | +36.9 |
| 74 | 3082.1 | 3130.2 | +48.1 |
| 75 | 3155.2 | 3198.3 | +43.1 |
| 76 | 3177.5 | 3221.0 | +43.6 |
| 77 | 3179.4 | 3222.7 | +43.2 |
| 78 | 3185.1 | 3228.5 | +43.4 |
| 79 | 3191.4 | 3234.4 | +43.0 |
| 80 | 3194.7 | 3237.9 | +43.2 |
| 81 | 3202.8 | 3245.6 | +42.8 |
| 82 | 3206.5 | 3250.0 | +43.5 |
| 83 | 3209.5 | 3253.6 | +44.1 |
| 84 | 3220.3 | 3265.7 | +45.4 |
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 15:18:43 → 2026-10-03 18:27:06, 11302 s, peak 7.42 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest