benzo[a]pyrene+SH C20H12S
P3_00b43d14f0 · SMILES Sc1cc2cccc3ccc4c5ccccc5cc1c4c32 · InChIKey RWFRWVDRKGLZIH-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 | 55.4 | 66.5 | +11.1 |
| 2 | 74.4 | 88.2 | +13.8 |
| 3 | 100.1 | 118.4 | +18.3 |
| 4 | 157.2 | 168.5 | +11.3 |
| 5 | 171.8 | 178.8 | +7.0 |
| 6 | 198.1 | 205.4 | +7.3 |
| 7 | 235.5 | 245.8 | +10.2 |
| 8 | 246.6 | 274.9 | +28.3 |
| 9 | 269.4 | 295.4 | +26.0 |
| 10 | 293.6 | 318.3 | +24.6 |
| 11 | 314.9 | 324.1 | +9.2 |
| 12 | 324.1 | 349.9 | +25.8 |
| 13 | 355.1 | 361.2 | +6.1 |
| 14 | 396.4 | 401.6 | +5.2 |
| 15 | 413.1 | 428.2 | +15.1 |
| 16 | 471.2 | 479.7 | +8.6 |
| 17 | 480.3 | 485.4 | +5.2 |
| 18 | 515.2 | 527.2 | +12.0 |
| 19 | 526.0 | 531.7 | +5.7 |
| 20 | 536.2 | 542.0 | +5.8 |
| 21 | 543.3 | 551.7 | +8.4 |
| 22 | 568.8 | 578.6 | +9.8 |
| 23 | 572.5 | 582.3 | +9.8 |
| 24 | 580.8 | 589.1 | +8.3 |
| 25 | 594.9 | 599.4 | +4.5 |
| 26 | 641.9 | 647.8 | +6.0 |
| 27 | 663.7 | 670.7 | +7.0 |
| 28 | 678.7 | 689.4 | +10.6 |
| 29 | 715.1 | 720.7 | +5.6 |
| 30 | 717.3 | 730.6 | +13.4 |
| 31 | 757.6 | 770.1 | +12.5 |
| 32 | 770.6 | 781.6 | +11.0 |
| 33 | 778.7 | 793.5 | +14.8 |
| 34 | 812.8 | 822.1 | +9.3 |
| 35 | 828.2 | 843.8 | +15.6 |
| 36 | 840.6 | 854.0 | +13.4 |
| 37 | 851.5 | 860.2 | +8.7 |
| 38 | 863.3 | 882.6 | +19.3 |
| 39 | 889.0 | 904.7 | +15.7 |
| 40 | 897.8 | 914.1 | +16.3 |
| 41 | 907.0 | 916.8 | +9.8 |
| 42 | 909.7 | 929.8 | +20.0 |
| 43 | 922.0 | 943.3 | +21.3 |
| 44 | 943.2 | 977.3 | +34.2 |
| 45 | 950.9 | 981.5 | +30.6 |
| 46 | 961.1 | 993.3 | +32.2 |
| 47 | 976.0 | 1012.3 | +36.3 |
| 48 | 986.4 | 1018.5 | +32.1 |
| 49 | 1013.5 | 1022.4 | +8.9 |
| 50 | 1053.3 | 1063.1 | +9.7 |
| 51 | 1068.2 | 1074.6 | +6.3 |
| 52 | 1112.5 | 1122.3 | +9.9 |
| 53 | 1147.3 | 1153.6 | +6.3 |
| 54 | 1159.7 | 1162.0 | +2.3 |
| 55 | 1187.1 | 1176.0 | -11.1 |
| 56 | 1197.8 | 1195.0 | -2.8 |
| 57 | 1212.2 | 1218.8 | +6.6 |
| 58 | 1235.7 | 1223.8 | -12.0 |
| 59 | 1239.5 | 1246.2 | +6.7 |
| 60 | 1273.3 | 1279.5 | +6.1 |
| 61 | 1281.0 | 1288.8 | +7.8 |
| 62 | 1300.6 | 1308.9 | +8.3 |
| 63 | 1345.0 | 1349.6 | +4.6 |
| 64 | 1363.7 | 1368.3 | +4.5 |
| 65 | 1383.5 | 1379.8 | -3.8 |
| 66 | 1405.0 | 1405.3 | +0.3 |
| 67 | 1411.7 | 1422.0 | +10.2 |
| 68 | 1419.0 | 1425.7 | +6.7 |
| 69 | 1448.4 | 1463.6 | +15.2 |
| 70 | 1461.4 | 1482.3 | +21.0 |
| 71 | 1475.5 | 1490.2 | +14.7 |
| 72 | 1494.0 | 1515.5 | +21.6 |
| 73 | 1518.5 | 1543.5 | +24.9 |
| 74 | 1539.4 | 1569.9 | +30.4 |
| 75 | 1566.8 | 1593.0 | +26.2 |
| 76 | 1614.6 | 1642.3 | +27.7 |
| 77 | 1624.1 | 1663.3 | +39.3 |
| 78 | 1645.0 | 1678.1 | +33.2 |
| 79 | 1651.3 | 1682.7 | +31.4 |
| 80 | 1670.6 | 1716.9 | +46.4 |
| 81 | 1677.6 | 1721.8 | +44.3 |
| 82 | 2649.9 | 2700.0 | +50.1 |
| 83 | 3180.4 | 3223.9 | +43.5 |
| 84 | 3181.1 | 3224.6 | +43.5 |
| 85 | 3184.2 | 3228.1 | +43.9 |
| 86 | 3188.9 | 3232.6 | +43.6 |
| 87 | 3191.1 | 3234.4 | +43.3 |
| 88 | 3198.6 | 3242.5 | +43.9 |
| 89 | 3205.7 | 3249.3 | +43.7 |
| 90 | 3207.0 | 3250.3 | +43.3 |
| 91 | 3212.5 | 3258.5 | +46.0 |
| 92 | 3215.1 | 3259.9 | +44.8 |
| 93 | 3231.2 | 3277.6 | +46.4 |
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, 2026-10-08 08:33:09 → 2026-10-08 13:49:45, 18996 s, peak 10.04 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest