fluoranthene+CN+ C17H9N
P3c_331729cd47 · SMILES N#Cc1cc2c3c(cccc3c1)-c1ccccc1-2 · InChIKey YCZBQEBKFIWISE-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 | 73.4 | 78.8 | +5.4 |
| 2 | 100.9 | 117.5 | +16.6 |
| 3 | 111.5 | 129.2 | +17.6 |
| 4 | 132.0 | 136.9 | +4.9 |
| 5 | 196.8 | 212.0 | +15.2 |
| 6 | 207.3 | 218.8 | +11.5 |
| 7 | 245.7 | 255.8 | +10.1 |
| 8 | 286.7 | 296.3 | +9.6 |
| 9 | 338.1 | 346.5 | +8.4 |
| 10 | 373.0 | 382.7 | +9.7 |
| 11 | 405.9 | 411.8 | +5.9 |
| 12 | 419.2 | 433.3 | +14.1 |
| 13 | 425.8 | 439.5 | +13.7 |
| 14 | 449.1 | 467.4 | +18.3 |
| 15 | 501.9 | 511.3 | +9.4 |
| 16 | 504.0 | 513.5 | +9.5 |
| 17 | 541.6 | 548.1 | +6.5 |
| 18 | 587.3 | 587.2 | -0.0 |
| 19 | 603.4 | 608.3 | +4.9 |
| 20 | 609.8 | 612.6 | +2.8 |
| 21 | 614.5 | 622.5 | +7.9 |
| 22 | 639.8 | 646.3 | +6.5 |
| 23 | 653.0 | 660.4 | +7.3 |
| 24 | 670.0 | 700.1 | +30.1 |
| 25 | 742.0 | 748.6 | +6.7 |
| 26 | 774.0 | 778.6 | +4.5 |
| 27 | 782.5 | 791.0 | +8.5 |
| 28 | 804.3 | 808.3 | +4.0 |
| 29 | 831.4 | 837.6 | +6.2 |
| 30 | 885.3 | 890.4 | +5.0 |
| 31 | 904.1 | 915.5 | +11.4 |
| 32 | 910.8 | 928.3 | +17.5 |
| 33 | 942.5 | 946.0 | +3.5 |
| 34 | 943.5 | 965.0 | +21.5 |
| 35 | 960.4 | 983.8 | +23.4 |
| 36 | 974.0 | 997.2 | +23.2 |
| 37 | 993.1 | 999.6 | +6.5 |
| 38 | 1009.3 | 1037.0 | +27.7 |
| 39 | 1011.6 | 1038.1 | +26.5 |
| 40 | 1038.1 | 1041.9 | +3.8 |
| 41 | 1047.8 | 1042.5 | -5.3 |
| 42 | 1073.3 | 1086.3 | +13.0 |
| 43 | 1099.8 | 1109.2 | +9.4 |
| 44 | 1139.8 | 1150.9 | +11.1 |
| 45 | 1173.0 | 1166.6 | -6.5 |
| 46 | 1182.7 | 1191.1 | +8.5 |
| 47 | 1216.3 | 1213.6 | -2.7 |
| 48 | 1254.4 | 1236.6 | -17.8 |
| 49 | 1269.6 | 1268.9 | -0.7 |
| 50 | 1278.1 | 1291.3 | +13.2 |
| 51 | 1318.9 | 1326.4 | +7.5 |
| 52 | 1344.3 | 1340.8 | -3.5 |
| 53 | 1367.5 | 1374.3 | +6.8 |
| 54 | 1394.5 | 1396.9 | +2.4 |
| 55 | 1432.4 | 1441.9 | +9.6 |
| 56 | 1448.5 | 1448.3 | -0.2 |
| 57 | 1474.5 | 1483.0 | +8.5 |
| 58 | 1494.8 | 1510.9 | +16.1 |
| 59 | 1507.3 | 1524.5 | +17.2 |
| 60 | 1532.5 | 1544.7 | +12.2 |
| 61 | 1562.9 | 1598.4 | +35.4 |
| 62 | 1598.9 | 1624.6 | +25.8 |
| 63 | 1620.4 | 1659.8 | +39.4 |
| 64 | 1641.7 | 1681.4 | +39.7 |
| 65 | 1659.1 | 1695.0 | +35.9 |
| 66 | 2359.9 | 2402.5 | +42.6 |
| 67 | 3213.2 | 3252.3 | +39.2 |
| 68 | 3213.6 | 3253.6 | +40.1 |
| 69 | 3217.1 | 3257.8 | +40.6 |
| 70 | 3221.8 | 3262.1 | +40.3 |
| 71 | 3224.7 | 3263.7 | +39.0 |
| 72 | 3226.0 | 3266.0 | +40.0 |
| 73 | 3228.9 | 3267.9 | +39.0 |
| 74 | 3234.1 | 3273.6 | +39.5 |
| 75 | 3236.3 | 3277.1 | +40.8 |
Provenance
- Releases: none yet
- Entered the corpus as: pool 3, chosen by rule (decision 54): cations of finished parents (layer P3c)
- Run: ubuntu-32gb-hel1-2, 2026-10-12 16:44:12 → 2026-10-12 22:30:38, 20786 s, peak 6.84 GB, deck 37f37863836d
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest