fluoranthene+CN C17H9N
A2_8fbcbe2d29 · SMILES N#Cc1cccc2c1-c1cccc3cccc-2c13 · InChIKey KXQFSYGEIXNNNX-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 | 65.5 | 76.7 | +11.1 |
| 2 | 104.0 | 111.6 | +7.5 |
| 3 | 124.8 | 130.3 | +5.5 |
| 4 | 171.3 | 185.7 | +14.5 |
| 5 | 172.8 | 187.3 | +14.5 |
| 6 | 225.7 | 233.3 | +7.6 |
| 7 | 259.4 | 266.2 | +6.8 |
| 8 | 301.8 | 309.3 | +7.5 |
| 9 | 353.0 | 357.5 | +4.5 |
| 10 | 401.4 | 411.0 | +9.6 |
| 11 | 421.7 | 435.7 | +14.0 |
| 12 | 440.7 | 452.0 | +11.3 |
| 13 | 471.3 | 479.8 | +8.6 |
| 14 | 476.3 | 483.9 | +7.7 |
| 15 | 519.2 | 523.1 | +3.9 |
| 16 | 549.2 | 556.8 | +7.6 |
| 17 | 558.6 | 571.7 | +13.1 |
| 18 | 584.8 | 593.9 | +9.1 |
| 19 | 605.3 | 612.6 | +7.3 |
| 20 | 610.3 | 617.2 | +7.0 |
| 21 | 641.8 | 652.6 | +10.8 |
| 22 | 647.7 | 656.3 | +8.7 |
| 23 | 665.3 | 675.6 | +10.4 |
| 24 | 756.7 | 766.3 | +9.6 |
| 25 | 772.3 | 781.2 | +8.8 |
| 26 | 783.2 | 793.0 | +9.8 |
| 27 | 795.0 | 807.0 | +12.0 |
| 28 | 815.6 | 820.4 | +4.8 |
| 29 | 827.3 | 836.2 | +8.9 |
| 30 | 829.8 | 845.3 | +15.5 |
| 31 | 851.5 | 864.5 | +13.0 |
| 32 | 918.7 | 945.9 | +27.2 |
| 33 | 923.3 | 951.4 | +28.2 |
| 34 | 939.1 | 961.8 | +22.7 |
| 35 | 957.3 | 967.7 | +10.4 |
| 36 | 971.7 | 1003.7 | +32.0 |
| 37 | 973.4 | 1006.9 | +33.5 |
| 38 | 988.0 | 1016.2 | +28.2 |
| 39 | 1009.4 | 1020.2 | +10.8 |
| 40 | 1060.3 | 1062.3 | +2.0 |
| 41 | 1074.3 | 1084.0 | +9.7 |
| 42 | 1089.9 | 1097.6 | +7.7 |
| 43 | 1146.2 | 1153.4 | +7.2 |
| 44 | 1174.0 | 1163.7 | -10.3 |
| 45 | 1196.8 | 1189.6 | -7.1 |
| 46 | 1211.4 | 1213.3 | +2.0 |
| 47 | 1220.8 | 1223.8 | +3.0 |
| 48 | 1250.3 | 1247.5 | -2.8 |
| 49 | 1266.5 | 1271.8 | +5.3 |
| 50 | 1283.8 | 1287.3 | +3.5 |
| 51 | 1307.2 | 1305.7 | -1.5 |
| 52 | 1359.1 | 1353.0 | -6.1 |
| 53 | 1412.2 | 1405.8 | -6.3 |
| 54 | 1418.0 | 1426.9 | +8.8 |
| 55 | 1433.6 | 1445.7 | +12.2 |
| 56 | 1469.5 | 1473.8 | +4.2 |
| 57 | 1483.6 | 1498.7 | +15.1 |
| 58 | 1492.7 | 1511.8 | +19.1 |
| 59 | 1522.3 | 1544.0 | +21.7 |
| 60 | 1540.5 | 1569.4 | +28.9 |
| 61 | 1625.6 | 1665.2 | +39.6 |
| 62 | 1643.7 | 1678.9 | +35.2 |
| 63 | 1653.4 | 1689.2 | +35.8 |
| 64 | 1658.0 | 1696.7 | +38.6 |
| 65 | 1675.2 | 1716.5 | +41.2 |
| 66 | 2336.5 | 2377.5 | +41.0 |
| 67 | 3183.6 | 3226.6 | +43.0 |
| 68 | 3186.3 | 3229.8 | +43.5 |
| 69 | 3191.1 | 3234.3 | +43.2 |
| 70 | 3193.5 | 3236.0 | +42.4 |
| 71 | 3203.8 | 3246.0 | +42.2 |
| 72 | 3206.3 | 3247.6 | +41.2 |
| 73 | 3207.3 | 3249.7 | +42.4 |
| 74 | 3221.3 | 3263.9 | +42.6 |
| 75 | 3223.3 | 3264.3 | +41.1 |
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 20:56:02 → 2026-10-03 23:41:42, 9939 s, peak 6.95 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest