benzo[k]fluoranthene+SH C20H12S
P3_34d837d676 · SMILES Sc1ccc2cccc3c2c1-c1cc2ccccc2cc1-3 · InChIKey UCHIWPOETDSCBT-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
93 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 | 58.9 | 73.6 | +14.7 |
| 2 | 71.8 | 87.2 | +15.3 |
| 3 | 92.8 | 106.7 | +13.9 |
| 4 | 111.3 | 123.5 | +12.1 |
| 5 | 171.9 | 182.9 | +11.0 |
| 6 | 198.0 | 211.5 | +13.5 |
| 7 | 202.7 | 215.2 | +12.5 |
| 8 | 234.1 | 248.5 | +14.4 |
| 9 | 262.0 | 284.7 | +22.7 |
| 10 | 283.4 | 296.9 | +13.5 |
| 11 | 325.0 | 334.9 | +9.9 |
| 12 | 334.0 | 340.9 | +6.9 |
| 13 | 339.7 | 348.0 | +8.3 |
| 14 | 376.8 | 384.6 | +7.8 |
| 15 | 424.9 | 431.5 | +6.5 |
| 16 | 463.5 | 476.6 | +13.1 |
| 17 | 485.1 | 489.7 | +4.6 |
| 18 | 487.3 | 493.5 | +6.2 |
| 19 | 512.1 | 523.6 | +11.5 |
| 20 | 521.1 | 528.8 | +7.7 |
| 21 | 555.2 | 560.6 | +5.4 |
| 22 | 563.6 | 576.8 | +13.2 |
| 23 | 581.7 | 583.0 | +1.2 |
| 24 | 614.9 | 618.7 | +3.8 |
| 25 | 635.7 | 643.2 | +7.5 |
| 26 | 650.2 | 660.6 | +10.4 |
| 27 | 656.7 | 671.3 | +14.6 |
| 28 | 687.9 | 691.4 | +3.5 |
| 29 | 701.0 | 706.6 | +5.6 |
| 30 | 756.6 | 767.9 | +11.3 |
| 31 | 763.2 | 772.5 | +9.4 |
| 32 | 775.0 | 788.7 | +13.7 |
| 33 | 785.0 | 793.1 | +8.2 |
| 34 | 796.6 | 807.8 | +11.3 |
| 35 | 809.1 | 826.2 | +17.1 |
| 36 | 847.4 | 865.0 | +17.6 |
| 37 | 866.7 | 882.8 | +16.1 |
| 38 | 877.5 | 886.1 | +8.6 |
| 39 | 890.1 | 899.8 | +9.7 |
| 40 | 896.4 | 917.5 | +21.1 |
| 41 | 913.0 | 936.6 | +23.6 |
| 42 | 920.2 | 947.5 | +27.2 |
| 43 | 930.5 | 955.3 | +24.7 |
| 44 | 951.1 | 964.5 | +13.4 |
| 45 | 953.9 | 973.6 | +19.7 |
| 46 | 956.6 | 986.7 | +30.1 |
| 47 | 960.4 | 994.8 | +34.4 |
| 48 | 973.3 | 1005.9 | +32.6 |
| 49 | 987.4 | 1017.9 | +30.5 |
| 50 | 1054.3 | 1064.4 | +10.1 |
| 51 | 1061.0 | 1068.8 | +7.7 |
| 52 | 1117.1 | 1128.2 | +11.1 |
| 53 | 1124.5 | 1141.7 | +17.3 |
| 54 | 1154.0 | 1157.4 | +3.4 |
| 55 | 1173.7 | 1170.9 | -2.8 |
| 56 | 1188.0 | 1175.0 | -13.1 |
| 57 | 1196.6 | 1183.7 | -13.0 |
| 58 | 1219.4 | 1219.7 | +0.2 |
| 59 | 1231.5 | 1227.0 | -4.5 |
| 60 | 1253.2 | 1256.6 | +3.4 |
| 61 | 1267.3 | 1273.7 | +6.5 |
| 62 | 1294.1 | 1305.7 | +11.5 |
| 63 | 1296.8 | 1306.5 | +9.7 |
| 64 | 1346.0 | 1361.9 | +15.9 |
| 65 | 1374.6 | 1384.7 | +10.1 |
| 66 | 1404.2 | 1399.1 | -5.1 |
| 67 | 1409.4 | 1401.7 | -7.7 |
| 68 | 1442.8 | 1450.4 | +7.6 |
| 69 | 1451.8 | 1461.1 | +9.3 |
| 70 | 1464.5 | 1474.9 | +10.4 |
| 71 | 1473.7 | 1489.9 | +16.2 |
| 72 | 1491.9 | 1510.0 | +18.1 |
| 73 | 1508.6 | 1535.5 | +26.9 |
| 74 | 1535.6 | 1563.4 | +27.8 |
| 75 | 1554.3 | 1579.3 | +25.0 |
| 76 | 1625.1 | 1658.0 | +32.9 |
| 77 | 1634.6 | 1671.0 | +36.4 |
| 78 | 1650.1 | 1687.0 | +36.9 |
| 79 | 1667.8 | 1700.5 | +32.7 |
| 80 | 1670.6 | 1711.9 | +41.3 |
| 81 | 1682.4 | 1733.5 | +51.1 |
| 82 | 2679.8 | 2728.1 | +48.3 |
| 83 | 3176.8 | 3220.5 | +43.8 |
| 84 | 3179.0 | 3223.2 | +44.2 |
| 85 | 3182.0 | 3225.7 | +43.6 |
| 86 | 3182.8 | 3226.6 | +43.9 |
| 87 | 3187.2 | 3231.4 | +44.3 |
| 88 | 3191.6 | 3234.7 | +43.1 |
| 89 | 3195.5 | 3238.6 | +43.1 |
| 90 | 3204.3 | 3247.9 | +43.6 |
| 91 | 3206.1 | 3249.4 | +43.3 |
| 92 | 3208.5 | 3251.4 | +42.9 |
| 93 | 3216.4 | 3262.7 | +46.3 |
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 15:40:33 → 2026-10-16 20:38:34, 17881 s, peak 9.69 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest