aza-fluoranthene-2+SH C15H9NS
P3_3f66942313 · SMILES Sc1ccc2cccc3c2c1-c1ncccc1-3 · InChIKey ISHJQBHHGVEHNS-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
72 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 | 88.9 | 101.5 | +12.6 |
| 2 | 108.0 | 124.0 | +16.0 |
| 3 | 128.7 | 142.5 | +13.8 |
| 4 | 159.9 | 172.3 | +12.4 |
| 5 | 216.5 | 230.4 | +13.9 |
| 6 | 265.9 | 271.7 | +5.8 |
| 7 | 311.1 | 317.5 | +6.3 |
| 8 | 316.4 | 327.1 | +10.7 |
| 9 | 334.0 | 337.4 | +3.4 |
| 10 | 425.0 | 432.0 | +7.0 |
| 11 | 433.7 | 449.0 | +15.3 |
| 12 | 435.4 | 454.1 | +18.7 |
| 13 | 470.7 | 489.6 | +18.9 |
| 14 | 483.1 | 502.2 | +19.1 |
| 15 | 517.8 | 522.0 | +4.2 |
| 16 | 520.3 | 532.7 | +12.3 |
| 17 | 573.9 | 577.9 | +4.0 |
| 18 | 586.0 | 599.5 | +13.5 |
| 19 | 628.7 | 636.5 | +7.8 |
| 20 | 648.7 | 652.7 | +4.0 |
| 21 | 656.6 | 662.1 | +5.5 |
| 22 | 677.5 | 692.8 | +15.3 |
| 23 | 687.8 | 695.4 | +7.6 |
| 24 | 768.9 | 781.5 | +12.6 |
| 25 | 793.8 | 805.8 | +12.0 |
| 26 | 798.5 | 810.0 | +11.6 |
| 27 | 818.0 | 835.5 | +17.5 |
| 28 | 826.1 | 844.1 | +17.9 |
| 29 | 851.9 | 868.4 | +16.5 |
| 30 | 888.2 | 895.6 | +7.4 |
| 31 | 920.6 | 936.5 | +15.8 |
| 32 | 925.4 | 952.8 | +27.4 |
| 33 | 951.5 | 978.1 | +26.6 |
| 34 | 961.1 | 995.8 | +34.7 |
| 35 | 972.9 | 1003.7 | +30.8 |
| 36 | 975.8 | 1007.4 | +31.6 |
| 37 | 991.5 | 1009.4 | +17.9 |
| 38 | 1020.8 | 1043.3 | +22.5 |
| 39 | 1059.1 | 1067.6 | +8.5 |
| 40 | 1074.3 | 1083.2 | +8.9 |
| 41 | 1116.5 | 1127.5 | +11.0 |
| 42 | 1152.5 | 1156.2 | +3.8 |
| 43 | 1163.4 | 1163.3 | -0.0 |
| 44 | 1179.7 | 1183.8 | +4.1 |
| 45 | 1198.4 | 1185.2 | -13.1 |
| 46 | 1231.4 | 1228.3 | -3.1 |
| 47 | 1260.4 | 1269.2 | +8.8 |
| 48 | 1289.2 | 1271.8 | -17.4 |
| 49 | 1317.1 | 1324.0 | +6.9 |
| 50 | 1339.2 | 1341.5 | +2.4 |
| 51 | 1394.5 | 1403.2 | +8.7 |
| 52 | 1413.0 | 1417.3 | +4.4 |
| 53 | 1429.2 | 1437.0 | +7.8 |
| 54 | 1464.6 | 1472.5 | +8.0 |
| 55 | 1471.4 | 1482.6 | +11.3 |
| 56 | 1486.3 | 1502.3 | +16.0 |
| 57 | 1519.8 | 1542.0 | +22.2 |
| 58 | 1537.9 | 1566.8 | +28.9 |
| 59 | 1614.9 | 1651.8 | +36.9 |
| 60 | 1631.1 | 1667.0 | +35.9 |
| 61 | 1648.3 | 1687.6 | +39.3 |
| 62 | 1656.4 | 1694.8 | +38.4 |
| 63 | 1671.1 | 1717.7 | +46.6 |
| 64 | 2537.6 | 2593.8 | +56.2 |
| 65 | 3181.2 | 3224.9 | +43.8 |
| 66 | 3182.5 | 3225.8 | +43.3 |
| 67 | 3185.2 | 3228.5 | +43.4 |
| 68 | 3190.4 | 3233.3 | +42.9 |
| 69 | 3192.1 | 3235.0 | +42.9 |
| 70 | 3202.8 | 3245.7 | +42.9 |
| 71 | 3208.1 | 3250.8 | +42.7 |
| 72 | 3215.1 | 3258.0 | +42.9 |
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, 2026-10-15 02:37:54 → 2026-10-15 05:03:03, 8708 s, peak 6.48 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest