fluoranthene+CONH2 C17H11NO
A2_8c1f3bb424 · SMILES NC(=O)c1ccc2cccc3c2c1-c1ccccc1-3 · InChIKey FXKGQLHWBSAUEJ-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 | 61.5 | 78.3 | +16.9 |
| 2 | 66.5 | 94.1 | +27.6 |
| 3 | 112.9 | 123.9 | +11.0 |
| 4 | 124.0 | 137.0 | +12.9 |
| 5 | 166.1 | 175.3 | +9.1 |
| 6 | 201.9 | 213.7 | +11.8 |
| 7 | 233.6 | 242.5 | +8.9 |
| 8 | 273.7 | 283.5 | +9.8 |
| 9 | 299.5 | 300.5 | +0.9 |
| 10 | 301.7 | 306.4 | +4.7 |
| 11 | 379.1 | 385.5 | +6.4 |
| 12 | 409.7 | 439.2 | +29.5 |
| 13 | 439.8 | 449.0 | +9.1 |
| 14 | 445.0 | 451.9 | +6.9 |
| 15 | 449.8 | 461.8 | +11.9 |
| 16 | 477.0 | 484.4 | +7.4 |
| 17 | 492.0 | 496.0 | +4.0 |
| 18 | 554.5 | 565.3 | +10.7 |
| 19 | 562.2 | 572.6 | +10.4 |
| 20 | 572.8 | 576.5 | +3.7 |
| 21 | 586.3 | 597.4 | +11.1 |
| 22 | 599.4 | 610.3 | +11.0 |
| 23 | 630.5 | 636.4 | +5.9 |
| 24 | 638.4 | 646.6 | +8.2 |
| 25 | 674.0 | 688.2 | +14.3 |
| 26 | 683.5 | 692.1 | +8.5 |
| 27 | 711.6 | 719.2 | +7.6 |
| 28 | 761.2 | 772.7 | +11.6 |
| 29 | 764.7 | 776.1 | +11.4 |
| 30 | 775.9 | 783.6 | +7.7 |
| 31 | 782.8 | 796.9 | +14.1 |
| 32 | 803.0 | 815.8 | +12.8 |
| 33 | 837.5 | 857.3 | +19.8 |
| 34 | 856.6 | 872.2 | +15.6 |
| 35 | 896.9 | 915.7 | +18.9 |
| 36 | 909.0 | 918.5 | +9.6 |
| 37 | 916.7 | 926.3 | +9.5 |
| 38 | 917.9 | 941.4 | +23.5 |
| 39 | 953.7 | 985.9 | +32.2 |
| 40 | 966.8 | 996.7 | +30.0 |
| 41 | 976.8 | 1006.1 | +29.3 |
| 42 | 991.7 | 1009.1 | +17.4 |
| 43 | 999.4 | 1020.7 | +21.3 |
| 44 | 1059.1 | 1067.3 | +8.2 |
| 45 | 1062.8 | 1070.2 | +7.4 |
| 46 | 1102.5 | 1116.9 | +14.5 |
| 47 | 1121.7 | 1134.5 | +12.9 |
| 48 | 1132.4 | 1145.3 | +12.8 |
| 49 | 1170.1 | 1164.3 | -5.9 |
| 50 | 1179.3 | 1183.3 | +4.0 |
| 51 | 1195.7 | 1191.7 | -4.0 |
| 52 | 1207.0 | 1206.4 | -0.6 |
| 53 | 1225.0 | 1220.0 | -5.0 |
| 54 | 1260.3 | 1266.0 | +5.7 |
| 55 | 1292.9 | 1296.0 | +3.1 |
| 56 | 1326.2 | 1323.3 | -2.9 |
| 57 | 1340.5 | 1340.2 | -0.3 |
| 58 | 1361.4 | 1381.8 | +20.4 |
| 59 | 1391.7 | 1401.4 | +9.6 |
| 60 | 1410.6 | 1408.0 | -2.5 |
| 61 | 1459.7 | 1468.4 | +8.7 |
| 62 | 1467.6 | 1475.2 | +7.6 |
| 63 | 1476.0 | 1494.7 | +18.7 |
| 64 | 1503.6 | 1518.8 | +15.2 |
| 65 | 1517.0 | 1540.7 | +23.7 |
| 66 | 1539.7 | 1566.0 | +26.3 |
| 67 | 1630.3 | 1656.9 | +26.6 |
| 68 | 1632.4 | 1662.1 | +29.7 |
| 69 | 1641.6 | 1675.6 | +34.1 |
| 70 | 1656.3 | 1691.6 | +35.3 |
| 71 | 1661.3 | 1704.3 | +43.0 |
| 72 | 1671.6 | 1713.4 | +41.8 |
| 73 | 1778.1 | 1810.3 | +32.3 |
| 74 | 3179.8 | 3223.2 | +43.4 |
| 75 | 3182.3 | 3225.6 | +43.3 |
| 76 | 3187.0 | 3230.6 | +43.6 |
| 77 | 3190.2 | 3233.5 | +43.3 |
| 78 | 3192.4 | 3235.0 | +42.6 |
| 79 | 3204.6 | 3246.7 | +42.2 |
| 80 | 3205.3 | 3248.5 | +43.2 |
| 81 | 3206.4 | 3250.7 | +44.3 |
| 82 | 3256.0 | 3300.2 | +44.2 |
| 83 | 3575.9 | 3624.5 | +48.6 |
| 84 | 3697.9 | 3746.8 | +48.9 |
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 18:01:36 → 2026-10-03 21:37:03, 12926 s, peak 8.06 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest