fluoranthene+CONH2 C17H11NO
A2_9af1313ca9 · SMILES NC(=O)c1ccc2c(c1)-c1cccc3cccc-2c13 · InChIKey KTNIIDWJOFOADP-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 | 53.4 | 69.8 | +16.4 |
| 2 | 61.3 | 92.4 | +31.1 |
| 3 | 115.3 | 128.1 | +12.8 |
| 4 | 126.8 | 138.5 | +11.7 |
| 5 | 171.8 | 185.6 | +13.8 |
| 6 | 177.3 | 190.0 | +12.7 |
| 7 | 237.5 | 245.1 | +7.7 |
| 8 | 263.1 | 271.0 | +7.9 |
| 9 | 280.0 | 286.8 | +6.8 |
| 10 | 325.5 | 333.7 | +8.2 |
| 11 | 415.8 | 422.3 | +6.5 |
| 12 | 428.1 | 446.0 | +18.0 |
| 13 | 442.0 | 455.1 | +13.1 |
| 14 | 446.3 | 465.0 | +18.7 |
| 15 | 471.9 | 482.0 | +10.0 |
| 16 | 482.2 | 487.0 | +4.8 |
| 17 | 506.2 | 515.8 | +9.6 |
| 18 | 517.3 | 523.8 | +6.5 |
| 19 | 541.7 | 563.6 | +21.9 |
| 20 | 578.0 | 582.1 | +4.1 |
| 21 | 587.3 | 593.0 | +5.8 |
| 22 | 599.4 | 616.1 | +16.8 |
| 23 | 626.7 | 634.8 | +8.0 |
| 24 | 639.5 | 648.7 | +9.2 |
| 25 | 658.4 | 670.6 | +12.3 |
| 26 | 685.9 | 691.9 | +6.0 |
| 27 | 711.7 | 719.5 | +7.8 |
| 28 | 751.8 | 764.9 | +13.1 |
| 29 | 768.5 | 784.8 | +16.3 |
| 30 | 791.8 | 805.5 | +13.7 |
| 31 | 804.1 | 819.0 | +14.9 |
| 32 | 816.4 | 821.8 | +5.4 |
| 33 | 840.4 | 853.0 | +12.6 |
| 34 | 844.3 | 860.6 | +16.3 |
| 35 | 857.1 | 875.8 | +18.7 |
| 36 | 915.7 | 936.6 | +20.8 |
| 37 | 924.2 | 941.9 | +17.8 |
| 38 | 926.8 | 950.0 | +23.1 |
| 39 | 944.4 | 970.2 | +25.8 |
| 40 | 952.0 | 980.9 | +28.8 |
| 41 | 968.2 | 1004.2 | +36.0 |
| 42 | 979.3 | 1008.6 | +29.4 |
| 43 | 1002.0 | 1014.8 | +12.8 |
| 44 | 1046.3 | 1049.5 | +3.2 |
| 45 | 1071.0 | 1080.5 | +9.5 |
| 46 | 1100.8 | 1111.4 | +10.6 |
| 47 | 1112.5 | 1126.6 | +14.1 |
| 48 | 1131.8 | 1140.3 | +8.5 |
| 49 | 1151.6 | 1157.9 | +6.3 |
| 50 | 1181.3 | 1168.7 | -12.6 |
| 51 | 1199.3 | 1196.9 | -2.4 |
| 52 | 1219.4 | 1218.8 | -0.6 |
| 53 | 1245.0 | 1239.2 | -5.7 |
| 54 | 1261.7 | 1272.0 | +10.3 |
| 55 | 1303.8 | 1301.0 | -2.8 |
| 56 | 1313.0 | 1310.3 | -2.7 |
| 57 | 1356.4 | 1350.5 | -5.9 |
| 58 | 1368.0 | 1394.3 | +26.4 |
| 59 | 1411.9 | 1404.2 | -7.7 |
| 60 | 1415.1 | 1420.3 | +5.2 |
| 61 | 1450.9 | 1460.4 | +9.5 |
| 62 | 1469.0 | 1476.9 | +7.9 |
| 63 | 1472.8 | 1486.7 | +13.9 |
| 64 | 1502.1 | 1519.6 | +17.5 |
| 65 | 1516.2 | 1541.4 | +25.1 |
| 66 | 1538.5 | 1568.5 | +30.1 |
| 67 | 1621.0 | 1651.3 | +30.2 |
| 68 | 1646.2 | 1666.8 | +20.7 |
| 69 | 1654.1 | 1683.8 | +29.7 |
| 70 | 1657.2 | 1695.8 | +38.6 |
| 71 | 1662.6 | 1711.1 | +48.5 |
| 72 | 1675.5 | 1717.9 | +42.4 |
| 73 | 1782.7 | 1814.0 | +31.3 |
| 74 | 3180.7 | 3223.8 | +43.2 |
| 75 | 3183.4 | 3226.1 | +42.7 |
| 76 | 3185.9 | 3229.9 | +44.0 |
| 77 | 3191.2 | 3234.1 | +42.9 |
| 78 | 3193.7 | 3236.6 | +42.9 |
| 79 | 3204.0 | 3247.8 | +43.8 |
| 80 | 3205.4 | 3248.4 | +43.0 |
| 81 | 3207.2 | 3249.8 | +42.6 |
| 82 | 3220.0 | 3263.5 | +43.6 |
| 83 | 3576.3 | 3625.3 | +49.0 |
| 84 | 3694.1 | 3743.5 | +49.4 |
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, 2026-10-04 02:00:37 → 2026-10-04 05:32:06, 12688 s, peak 7.71 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest