fluoranthene+CN C17H9N
A2_7fbfba93fa · SMILES N#Cc1ccc2c(c1)-c1cccc3cccc-2c13 · InChIKey JQHMGWCAKUVCCM-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
75 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 | 59.8 | 74.0 | +14.3 |
| 2 | 108.4 | 125.6 | +17.2 |
| 3 | 116.1 | 132.0 | +15.9 |
| 4 | 166.8 | 183.3 | +16.5 |
| 5 | 172.4 | 186.8 | +14.4 |
| 6 | 221.0 | 234.2 | +13.3 |
| 7 | 260.4 | 268.8 | +8.4 |
| 8 | 311.4 | 319.0 | +7.5 |
| 9 | 317.1 | 324.9 | +7.8 |
| 10 | 428.2 | 442.0 | +13.8 |
| 11 | 441.1 | 448.3 | +7.2 |
| 12 | 443.0 | 449.7 | +6.7 |
| 13 | 471.0 | 481.5 | +10.5 |
| 14 | 482.0 | 486.9 | +4.9 |
| 15 | 515.0 | 531.2 | +16.2 |
| 16 | 541.0 | 548.5 | +7.5 |
| 17 | 547.5 | 555.6 | +8.2 |
| 18 | 582.6 | 583.9 | +1.3 |
| 19 | 608.8 | 612.6 | +3.9 |
| 20 | 614.3 | 627.4 | +13.1 |
| 21 | 638.2 | 648.5 | +10.3 |
| 22 | 667.1 | 680.0 | +12.9 |
| 23 | 680.1 | 688.8 | +8.8 |
| 24 | 711.7 | 717.1 | +5.4 |
| 25 | 756.2 | 769.7 | +13.4 |
| 26 | 789.7 | 804.0 | +14.3 |
| 27 | 801.9 | 817.3 | +15.4 |
| 28 | 819.0 | 823.2 | +4.2 |
| 29 | 839.5 | 857.3 | +17.8 |
| 30 | 853.5 | 863.2 | +9.7 |
| 31 | 855.9 | 875.8 | +20.0 |
| 32 | 911.0 | 936.5 | +25.6 |
| 33 | 919.5 | 938.1 | +18.6 |
| 34 | 927.0 | 945.4 | +18.4 |
| 35 | 928.8 | 953.2 | +24.4 |
| 36 | 959.2 | 990.7 | +31.5 |
| 37 | 970.6 | 1007.3 | +36.6 |
| 38 | 981.6 | 1014.0 | +32.3 |
| 39 | 1006.8 | 1017.3 | +10.5 |
| 40 | 1047.0 | 1051.1 | +4.0 |
| 41 | 1071.7 | 1081.2 | +9.5 |
| 42 | 1121.0 | 1128.4 | +7.4 |
| 43 | 1130.0 | 1138.8 | +8.8 |
| 44 | 1173.7 | 1165.1 | -8.7 |
| 45 | 1190.7 | 1185.6 | -5.1 |
| 46 | 1208.4 | 1215.1 | +6.6 |
| 47 | 1225.5 | 1228.0 | +2.5 |
| 48 | 1247.0 | 1240.7 | -6.3 |
| 49 | 1263.3 | 1273.7 | +10.4 |
| 50 | 1308.8 | 1293.6 | -15.3 |
| 51 | 1320.8 | 1324.4 | +3.6 |
| 52 | 1350.0 | 1350.7 | +0.8 |
| 53 | 1405.5 | 1402.6 | -3.0 |
| 54 | 1413.4 | 1418.6 | +5.2 |
| 55 | 1452.7 | 1461.0 | +8.3 |
| 56 | 1469.4 | 1477.4 | +8.0 |
| 57 | 1474.3 | 1487.8 | +13.5 |
| 58 | 1504.3 | 1519.8 | +15.5 |
| 59 | 1514.1 | 1539.2 | +25.1 |
| 60 | 1538.9 | 1568.9 | +30.0 |
| 61 | 1613.7 | 1645.2 | +31.5 |
| 62 | 1653.7 | 1682.5 | +28.8 |
| 63 | 1655.7 | 1694.6 | +38.9 |
| 64 | 1664.0 | 1708.9 | +44.8 |
| 65 | 1673.2 | 1717.3 | +44.1 |
| 66 | 2342.4 | 2383.9 | +41.6 |
| 67 | 3184.0 | 3227.1 | +43.2 |
| 68 | 3185.7 | 3228.8 | +43.2 |
| 69 | 3193.3 | 3236.1 | +42.7 |
| 70 | 3194.4 | 3236.8 | +42.4 |
| 71 | 3196.7 | 3239.0 | +42.3 |
| 72 | 3207.9 | 3250.2 | +42.2 |
| 73 | 3208.8 | 3251.1 | +42.3 |
| 74 | 3209.8 | 3252.2 | +42.4 |
| 75 | 3220.9 | 3263.3 | +42.3 |
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, 2026-10-03 15:16:48 → 2026-10-03 18:01:36, 9887 s, peak 6.82 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest