fluoranthene+CONH2 C17H11NO
A2_ff6da56848 · SMILES NC(=O)c1ccc2c3c(cccc13)-c1ccccc1-2 · InChIKey UUDHRVRJNZFOJR-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 | 57.5 | 71.8 | +14.2 |
| 2 | 63.7 | 93.1 | +29.3 |
| 3 | 119.0 | 132.0 | +13.0 |
| 4 | 139.4 | 152.3 | +12.8 |
| 5 | 152.8 | 162.7 | +9.9 |
| 6 | 180.7 | 192.7 | +12.0 |
| 7 | 223.1 | 230.7 | +7.6 |
| 8 | 266.3 | 275.5 | +9.2 |
| 9 | 299.9 | 304.4 | +4.4 |
| 10 | 312.5 | 320.6 | +8.1 |
| 11 | 371.9 | 379.6 | +7.7 |
| 12 | 422.1 | 441.3 | +19.2 |
| 13 | 433.7 | 445.3 | +11.6 |
| 14 | 444.0 | 451.5 | +7.4 |
| 15 | 468.0 | 479.3 | +11.3 |
| 16 | 476.1 | 485.1 | +9.0 |
| 17 | 504.1 | 509.3 | +5.1 |
| 18 | 539.5 | 552.8 | +13.3 |
| 19 | 567.8 | 573.4 | +5.5 |
| 20 | 575.9 | 582.1 | +6.3 |
| 21 | 583.5 | 597.7 | +14.2 |
| 22 | 590.6 | 599.7 | +9.1 |
| 23 | 620.0 | 626.7 | +6.7 |
| 24 | 651.0 | 662.2 | +11.1 |
| 25 | 670.9 | 682.0 | +11.1 |
| 26 | 680.8 | 688.4 | +7.6 |
| 27 | 724.5 | 731.2 | +6.6 |
| 28 | 760.8 | 774.3 | +13.4 |
| 29 | 764.5 | 777.9 | +13.5 |
| 30 | 786.8 | 800.8 | +14.1 |
| 31 | 802.0 | 807.8 | +5.8 |
| 32 | 804.1 | 818.0 | +13.9 |
| 33 | 840.7 | 849.8 | +9.1 |
| 34 | 843.8 | 859.4 | +15.6 |
| 35 | 868.5 | 888.1 | +19.6 |
| 36 | 890.4 | 911.7 | +21.3 |
| 37 | 929.7 | 951.3 | +21.5 |
| 38 | 937.9 | 954.7 | +16.8 |
| 39 | 942.1 | 970.2 | +28.1 |
| 40 | 959.3 | 985.3 | +26.0 |
| 41 | 978.7 | 1011.8 | +33.1 |
| 42 | 988.2 | 1023.1 | +34.9 |
| 43 | 1022.5 | 1029.8 | +7.3 |
| 44 | 1052.8 | 1060.5 | +7.7 |
| 45 | 1065.3 | 1072.2 | +6.9 |
| 46 | 1103.8 | 1117.4 | +13.5 |
| 47 | 1108.3 | 1121.0 | +12.7 |
| 48 | 1123.7 | 1124.3 | +0.5 |
| 49 | 1155.5 | 1163.5 | +8.0 |
| 50 | 1184.4 | 1185.1 | +0.8 |
| 51 | 1193.7 | 1189.3 | -4.4 |
| 52 | 1214.4 | 1210.3 | -4.1 |
| 53 | 1241.8 | 1237.4 | -4.5 |
| 54 | 1252.4 | 1258.9 | +6.5 |
| 55 | 1298.4 | 1298.2 | -0.2 |
| 56 | 1327.0 | 1329.0 | +2.0 |
| 57 | 1352.0 | 1350.7 | -1.3 |
| 58 | 1361.8 | 1375.7 | +13.9 |
| 59 | 1391.7 | 1390.9 | -0.8 |
| 60 | 1416.7 | 1424.5 | +7.8 |
| 61 | 1440.7 | 1451.3 | +10.6 |
| 62 | 1465.5 | 1478.1 | +12.6 |
| 63 | 1483.9 | 1499.8 | +15.9 |
| 64 | 1498.0 | 1511.7 | +13.7 |
| 65 | 1517.6 | 1540.6 | +23.0 |
| 66 | 1537.1 | 1570.5 | +33.4 |
| 67 | 1629.5 | 1658.5 | +29.0 |
| 68 | 1640.2 | 1662.1 | +21.8 |
| 69 | 1642.0 | 1675.0 | +33.0 |
| 70 | 1657.6 | 1698.3 | +40.7 |
| 71 | 1661.6 | 1702.3 | +40.7 |
| 72 | 1665.2 | 1707.9 | +42.7 |
| 73 | 1775.8 | 1807.4 | +31.7 |
| 74 | 3180.6 | 3223.8 | +43.2 |
| 75 | 3184.8 | 3228.0 | +43.3 |
| 76 | 3188.2 | 3231.3 | +43.0 |
| 77 | 3189.5 | 3232.3 | +42.8 |
| 78 | 3196.9 | 3240.0 | +43.1 |
| 79 | 3200.5 | 3243.0 | +42.5 |
| 80 | 3205.9 | 3249.4 | +43.5 |
| 81 | 3209.0 | 3252.3 | +43.3 |
| 82 | 3251.4 | 3296.0 | +44.6 |
| 83 | 3576.6 | 3624.7 | +48.1 |
| 84 | 3696.8 | 3745.8 | +49.0 |
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, 2026-10-05 13:21:55 → 2026-10-05 16:59:29, 13053 s, peak 7.9 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest