fluoranthene+SH C16H10S
A2_bd2f772579 · SMILES Sc1cc2c3c(cccc3c1)-c1ccccc1-2 · InChIKey IHCHBTZDVGURQV-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 | 81.0 | 95.4 | +14.4 |
| 2 | 109.5 | 124.7 | +15.3 |
| 3 | 136.3 | 152.6 | +16.3 |
| 4 | 141.4 | 157.1 | +15.7 |
| 5 | 149.0 | 208.5 | +59.5 |
| 6 | 220.7 | 232.5 | +11.8 |
| 7 | 246.6 | 254.0 | +7.4 |
| 8 | 275.3 | 285.2 | +9.9 |
| 9 | 306.5 | 311.6 | +5.1 |
| 10 | 340.4 | 344.3 | +3.9 |
| 11 | 370.6 | 377.1 | +6.5 |
| 12 | 441.9 | 450.0 | +8.1 |
| 13 | 446.9 | 458.3 | +11.3 |
| 14 | 499.2 | 503.4 | +4.1 |
| 15 | 514.1 | 523.8 | +9.7 |
| 16 | 520.7 | 527.7 | +7.0 |
| 17 | 591.5 | 593.4 | +1.9 |
| 18 | 592.8 | 608.0 | +15.2 |
| 19 | 619.0 | 622.3 | +3.3 |
| 20 | 631.0 | 640.1 | +9.0 |
| 21 | 640.9 | 646.4 | +5.5 |
| 22 | 652.6 | 665.8 | +13.3 |
| 23 | 712.4 | 714.9 | +2.4 |
| 24 | 760.8 | 774.8 | +14.0 |
| 25 | 769.3 | 782.3 | +13.0 |
| 26 | 797.9 | 807.5 | +9.6 |
| 27 | 799.6 | 813.4 | +13.7 |
| 28 | 820.8 | 834.5 | +13.8 |
| 29 | 854.5 | 864.4 | +9.8 |
| 30 | 862.5 | 883.5 | +21.0 |
| 31 | 884.3 | 907.7 | +23.4 |
| 32 | 899.4 | 923.7 | +24.3 |
| 33 | 913.0 | 938.3 | +25.3 |
| 34 | 926.8 | 943.0 | +16.2 |
| 35 | 938.0 | 970.1 | +32.2 |
| 36 | 945.8 | 972.5 | +26.7 |
| 37 | 970.9 | 998.1 | +27.3 |
| 38 | 978.9 | 1006.2 | +27.3 |
| 39 | 989.1 | 1012.2 | +23.1 |
| 40 | 1053.5 | 1061.1 | +7.6 |
| 41 | 1056.0 | 1064.1 | +8.1 |
| 42 | 1091.9 | 1103.6 | +11.7 |
| 43 | 1118.8 | 1124.1 | +5.3 |
| 44 | 1141.8 | 1155.2 | +13.3 |
| 45 | 1182.8 | 1184.6 | +1.8 |
| 46 | 1193.9 | 1188.6 | -5.3 |
| 47 | 1205.8 | 1193.6 | -12.2 |
| 48 | 1243.7 | 1230.0 | -13.7 |
| 49 | 1258.8 | 1265.6 | +6.8 |
| 50 | 1310.3 | 1310.3 | +0.0 |
| 51 | 1327.5 | 1333.0 | +5.5 |
| 52 | 1357.6 | 1341.6 | -16.0 |
| 53 | 1391.9 | 1393.4 | +1.5 |
| 54 | 1412.7 | 1418.3 | +5.6 |
| 55 | 1438.1 | 1443.4 | +5.3 |
| 56 | 1459.8 | 1469.1 | +9.3 |
| 57 | 1486.5 | 1501.5 | +14.9 |
| 58 | 1505.9 | 1522.6 | +16.6 |
| 59 | 1512.3 | 1533.0 | +20.8 |
| 60 | 1531.8 | 1562.4 | +30.7 |
| 61 | 1630.0 | 1661.8 | +31.8 |
| 62 | 1648.8 | 1677.4 | +28.6 |
| 63 | 1662.2 | 1701.3 | +39.1 |
| 64 | 1666.3 | 1710.1 | +43.8 |
| 65 | 1668.8 | 1713.7 | +44.9 |
| 66 | 2695.8 | 2739.9 | +44.1 |
| 67 | 3180.6 | 3223.5 | +43.0 |
| 68 | 3181.0 | 3224.5 | +43.4 |
| 69 | 3185.2 | 3229.2 | +44.1 |
| 70 | 3186.9 | 3230.0 | +43.1 |
| 71 | 3190.2 | 3233.8 | +43.6 |
| 72 | 3192.3 | 3235.3 | +43.1 |
| 73 | 3196.6 | 3239.7 | +43.1 |
| 74 | 3205.6 | 3248.6 | +43.0 |
| 75 | 3208.8 | 3251.3 | +42.5 |
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 19:32:25 → 2026-10-04 22:05:43, 9198 s, peak 6.71 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest