fluoranthene+NH2 C16H11N
A2_c57ef05eac · SMILES Nc1cccc2c1-c1cccc3cccc-2c13 · InChIKey AECDQNMVIJWYBL-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
78 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 | 90.3 | 102.3 | +12.0 |
| 2 | 102.5 | 118.9 | +16.4 |
| 3 | 170.2 | 181.3 | +11.1 |
| 4 | 186.6 | 195.1 | +8.5 |
| 5 | 223.8 | 235.2 | +11.4 |
| 6 | 263.5 | 272.1 | +8.6 |
| 7 | 313.3 | 320.5 | +7.2 |
| 8 | 316.1 | 322.2 | +6.1 |
| 9 | 345.4 | 364.2 | +18.9 |
| 10 | 380.6 | 384.6 | +4.0 |
| 11 | 442.9 | 455.7 | +12.8 |
| 12 | 470.0 | 480.5 | +10.5 |
| 13 | 477.6 | 484.1 | +6.4 |
| 14 | 501.0 | 505.8 | +4.8 |
| 15 | 541.0 | 552.3 | +11.3 |
| 16 | 549.3 | 554.3 | +5.0 |
| 17 | 575.8 | 580.3 | +4.5 |
| 18 | 588.1 | 602.6 | +14.4 |
| 19 | 612.3 | 615.3 | +3.1 |
| 20 | 638.2 | 641.3 | +3.0 |
| 21 | 649.1 | 658.5 | +9.3 |
| 22 | 654.1 | 668.1 | +14.0 |
| 23 | 694.1 | 709.9 | +15.9 |
| 24 | 746.2 | 758.8 | +12.6 |
| 25 | 771.7 | 780.7 | +9.0 |
| 26 | 775.2 | 789.6 | +14.4 |
| 27 | 792.2 | 806.4 | +14.2 |
| 28 | 812.2 | 820.8 | +8.5 |
| 29 | 815.9 | 829.9 | +13.9 |
| 30 | 846.6 | 862.1 | +15.5 |
| 31 | 855.3 | 865.0 | +9.7 |
| 32 | 869.8 | 900.5 | +30.7 |
| 33 | 903.5 | 931.4 | +28.0 |
| 34 | 917.3 | 943.7 | +26.5 |
| 35 | 947.2 | 969.5 | +22.3 |
| 36 | 961.4 | 983.1 | +21.6 |
| 37 | 963.6 | 1000.5 | +36.9 |
| 38 | 974.3 | 1010.3 | +36.0 |
| 39 | 1015.5 | 1026.6 | +11.0 |
| 40 | 1055.2 | 1060.2 | +5.0 |
| 41 | 1075.1 | 1083.9 | +8.8 |
| 42 | 1081.9 | 1088.6 | +6.7 |
| 43 | 1135.7 | 1150.4 | +14.7 |
| 44 | 1149.2 | 1155.5 | +6.4 |
| 45 | 1181.8 | 1166.7 | -15.1 |
| 46 | 1197.5 | 1190.5 | -7.0 |
| 47 | 1220.4 | 1221.3 | +0.9 |
| 48 | 1229.8 | 1234.2 | +4.4 |
| 49 | 1256.0 | 1259.8 | +3.8 |
| 50 | 1298.4 | 1307.7 | +9.3 |
| 51 | 1307.8 | 1309.0 | +1.3 |
| 52 | 1329.8 | 1332.5 | +2.7 |
| 53 | 1365.8 | 1364.2 | -1.7 |
| 54 | 1411.4 | 1406.9 | -4.5 |
| 55 | 1421.6 | 1425.3 | +3.7 |
| 56 | 1450.8 | 1460.2 | +9.5 |
| 57 | 1470.1 | 1476.8 | +6.8 |
| 58 | 1493.6 | 1508.2 | +14.6 |
| 59 | 1494.7 | 1514.6 | +19.9 |
| 60 | 1528.4 | 1549.4 | +21.0 |
| 61 | 1542.2 | 1571.8 | +29.6 |
| 62 | 1643.9 | 1675.2 | +31.3 |
| 63 | 1650.0 | 1679.6 | +29.6 |
| 64 | 1655.3 | 1695.8 | +40.5 |
| 65 | 1656.1 | 1699.7 | +43.7 |
| 66 | 1671.5 | 1712.5 | +41.0 |
| 67 | 1695.5 | 1716.8 | +21.4 |
| 68 | 3169.9 | 3213.8 | +43.9 |
| 69 | 3179.3 | 3222.4 | +43.1 |
| 70 | 3180.1 | 3223.5 | +43.4 |
| 71 | 3188.7 | 3232.3 | +43.6 |
| 72 | 3189.9 | 3232.8 | +43.0 |
| 73 | 3194.2 | 3237.9 | +43.7 |
| 74 | 3203.5 | 3247.1 | +43.6 |
| 75 | 3205.5 | 3248.9 | +43.4 |
| 76 | 3207.6 | 3250.0 | +42.4 |
| 77 | 3537.8 | 3586.5 | +48.6 |
| 78 | 3634.6 | 3684.8 | +50.2 |
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 00:50:08 → 2026-10-05 03:27:10, 9421 s, peak 6.72 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest