aza-fluoranthene-1+CH3 C16H11N
P3_25794fedc5 · SMILES Cc1cc2c3c(cccc3c1)-c1ccncc1-2 · InChIKey JDISSJKSXGZMQO-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 | 89.2 | 31.9 | -57.3 |
| 2 | 94.1 | 107.2 | +13.1 |
| 3 | 115.4 | 126.2 | +10.9 |
| 4 | 148.8 | 159.9 | +11.1 |
| 5 | 182.0 | 187.9 | +5.9 |
| 6 | 226.3 | 238.0 | +11.8 |
| 7 | 281.6 | 286.6 | +5.0 |
| 8 | 284.0 | 287.7 | +3.7 |
| 9 | 310.2 | 318.9 | +8.7 |
| 10 | 378.3 | 381.5 | +3.3 |
| 11 | 425.6 | 436.1 | +10.4 |
| 12 | 432.6 | 436.2 | +3.7 |
| 13 | 450.7 | 462.2 | +11.4 |
| 14 | 499.1 | 509.1 | +10.1 |
| 15 | 514.4 | 524.6 | +10.2 |
| 16 | 537.4 | 541.4 | +4.0 |
| 17 | 589.5 | 589.9 | +0.4 |
| 18 | 607.8 | 621.7 | +13.9 |
| 19 | 622.8 | 626.6 | +3.8 |
| 20 | 638.2 | 645.9 | +7.7 |
| 21 | 665.6 | 676.3 | +10.7 |
| 22 | 698.1 | 703.4 | +5.3 |
| 23 | 738.9 | 745.2 | +6.3 |
| 24 | 774.7 | 784.3 | +9.7 |
| 25 | 801.0 | 811.1 | +10.2 |
| 26 | 811.2 | 817.3 | +6.1 |
| 27 | 822.0 | 835.0 | +12.9 |
| 28 | 855.2 | 870.5 | +15.4 |
| 29 | 881.5 | 903.7 | +22.2 |
| 30 | 895.8 | 905.0 | +9.2 |
| 31 | 913.4 | 941.2 | +27.8 |
| 32 | 923.3 | 947.5 | +24.3 |
| 33 | 944.1 | 965.2 | +21.1 |
| 34 | 956.0 | 971.3 | +15.3 |
| 35 | 974.0 | 1003.1 | +29.0 |
| 36 | 974.5 | 1004.4 | +29.9 |
| 37 | 995.4 | 1005.1 | +9.8 |
| 38 | 1033.0 | 1035.2 | +2.3 |
| 39 | 1060.0 | 1068.5 | +8.5 |
| 40 | 1073.3 | 1079.7 | +6.4 |
| 41 | 1077.3 | 1086.5 | +9.1 |
| 42 | 1131.6 | 1138.7 | +7.2 |
| 43 | 1160.5 | 1163.8 | +3.3 |
| 44 | 1189.8 | 1185.2 | -4.6 |
| 45 | 1200.1 | 1201.8 | +1.6 |
| 46 | 1220.0 | 1225.0 | +5.1 |
| 47 | 1256.3 | 1243.6 | -12.7 |
| 48 | 1260.4 | 1265.8 | +5.4 |
| 49 | 1299.2 | 1276.4 | -22.9 |
| 50 | 1330.2 | 1337.8 | +7.6 |
| 51 | 1347.2 | 1353.3 | +6.1 |
| 52 | 1390.6 | 1404.2 | +13.6 |
| 53 | 1410.5 | 1412.9 | +2.5 |
| 54 | 1442.7 | 1447.1 | +4.4 |
| 55 | 1445.3 | 1455.8 | +10.6 |
| 56 | 1456.4 | 1468.2 | +11.8 |
| 57 | 1470.5 | 1483.8 | +13.4 |
| 58 | 1506.8 | 1515.1 | +8.3 |
| 59 | 1510.9 | 1519.7 | +8.8 |
| 60 | 1513.4 | 1527.8 | +14.4 |
| 61 | 1516.8 | 1538.7 | +21.9 |
| 62 | 1537.5 | 1561.7 | +24.2 |
| 63 | 1609.6 | 1643.8 | +34.2 |
| 64 | 1653.2 | 1683.6 | +30.4 |
| 65 | 1653.8 | 1696.5 | +42.6 |
| 66 | 1660.3 | 1701.3 | +40.9 |
| 67 | 1679.0 | 1722.2 | +43.2 |
| 68 | 3041.9 | 3077.2 | +35.3 |
| 69 | 3092.7 | 3142.9 | +50.3 |
| 70 | 3128.9 | 3175.9 | +46.9 |
| 71 | 3164.6 | 3209.2 | +44.5 |
| 72 | 3171.5 | 3215.2 | +43.7 |
| 73 | 3178.6 | 3222.4 | +43.8 |
| 74 | 3180.9 | 3224.6 | +43.7 |
| 75 | 3183.7 | 3225.9 | +42.2 |
| 76 | 3192.5 | 3235.5 | +43.0 |
| 77 | 3201.2 | 3244.9 | +43.7 |
| 78 | 3207.0 | 3248.2 | +41.2 |
Provenance
- Releases: none yet
- Entered the corpus as: pool 3, chosen by rule (decision 54): aza four-rings and five-ring systems (layer P3)
- Run: ubuntu-32gb-hel1-2, 2026-10-16 08:40:59 → 2026-10-16 11:10:47, 8988 s, peak 6.59 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest