aza-fluoranthene-3 C15H9N
P3_1ba8fe779a · SMILES c1ccc2c(c1)-c1cccc3ccnc-2c13 · InChIKey XQNXAFHTOWJFTR-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
69 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 | 103.1 | 115.9 | +12.8 |
| 2 | 126.9 | 137.5 | +10.6 |
| 3 | 172.3 | 184.9 | +12.6 |
| 4 | 205.2 | 208.6 | +3.4 |
| 5 | 262.0 | 268.2 | +6.2 |
| 6 | 300.9 | 307.2 | +6.3 |
| 7 | 357.6 | 361.4 | +3.8 |
| 8 | 437.7 | 444.6 | +7.0 |
| 9 | 448.7 | 459.9 | +11.2 |
| 10 | 472.9 | 480.9 | +8.0 |
| 11 | 479.3 | 483.3 | +4.0 |
| 12 | 498.4 | 503.1 | +4.8 |
| 13 | 564.4 | 569.9 | +5.4 |
| 14 | 575.2 | 578.6 | +3.5 |
| 15 | 576.5 | 588.8 | +12.3 |
| 16 | 641.7 | 644.8 | +3.1 |
| 17 | 647.0 | 655.1 | +8.0 |
| 18 | 679.5 | 692.9 | +13.4 |
| 19 | 688.4 | 693.8 | +5.4 |
| 20 | 764.1 | 773.1 | +9.0 |
| 21 | 770.5 | 782.3 | +11.8 |
| 22 | 786.3 | 792.7 | +6.5 |
| 23 | 806.6 | 818.7 | +12.1 |
| 24 | 823.7 | 829.9 | +6.2 |
| 25 | 828.7 | 841.8 | +13.1 |
| 26 | 859.4 | 873.3 | +13.9 |
| 27 | 895.8 | 915.5 | +19.7 |
| 28 | 918.5 | 932.7 | +14.2 |
| 29 | 923.5 | 942.0 | +18.4 |
| 30 | 948.6 | 978.8 | +30.2 |
| 31 | 972.4 | 998.7 | +26.3 |
| 32 | 980.8 | 1002.7 | +21.9 |
| 33 | 985.8 | 1010.5 | +24.7 |
| 34 | 995.8 | 1017.5 | +21.7 |
| 35 | 1045.3 | 1049.4 | +4.1 |
| 36 | 1049.8 | 1057.1 | +7.3 |
| 37 | 1081.2 | 1091.8 | +10.6 |
| 38 | 1114.9 | 1119.5 | +4.6 |
| 39 | 1136.7 | 1147.7 | +11.0 |
| 40 | 1172.5 | 1158.0 | -14.5 |
| 41 | 1191.0 | 1183.1 | -7.8 |
| 42 | 1199.6 | 1192.7 | -6.9 |
| 43 | 1234.1 | 1225.3 | -8.8 |
| 44 | 1269.7 | 1278.5 | +8.9 |
| 45 | 1305.9 | 1302.3 | -3.6 |
| 46 | 1319.5 | 1323.3 | +3.8 |
| 47 | 1337.5 | 1337.2 | -0.3 |
| 48 | 1401.2 | 1395.6 | -5.6 |
| 49 | 1406.9 | 1415.1 | +8.2 |
| 50 | 1455.7 | 1465.1 | +9.4 |
| 51 | 1462.4 | 1473.7 | +11.3 |
| 52 | 1475.5 | 1491.0 | +15.5 |
| 53 | 1499.0 | 1513.3 | +14.3 |
| 54 | 1514.9 | 1535.4 | +20.6 |
| 55 | 1530.2 | 1556.1 | +25.9 |
| 56 | 1634.8 | 1668.5 | +33.8 |
| 57 | 1638.2 | 1671.5 | +33.3 |
| 58 | 1660.1 | 1700.7 | +40.6 |
| 59 | 1664.6 | 1707.4 | +42.8 |
| 60 | 1672.7 | 1716.2 | +43.5 |
| 61 | 3182.4 | 3225.7 | +43.3 |
| 62 | 3182.5 | 3225.8 | +43.3 |
| 63 | 3183.7 | 3226.6 | +42.9 |
| 64 | 3192.6 | 3235.4 | +42.8 |
| 65 | 3195.2 | 3237.9 | +42.8 |
| 66 | 3203.5 | 3246.9 | +43.4 |
| 67 | 3204.5 | 3247.2 | +42.7 |
| 68 | 3206.9 | 3249.2 | +42.3 |
| 69 | 3214.2 | 3256.5 | +42.3 |
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 01:50:27 → 2026-10-16 03:42:49, 6741 s, peak 5.61 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest