pyrene+SH C16H10S
A2_f050f29a85 · SMILES Sc1cc2ccc3cccc4ccc(c1)c2c34 · InChIKey HNBUDVLLOXENQN-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 | 61.7 | 75.5 | +13.8 |
| 2 | 79.2 | 169.2 | +90.0 |
| 3 | 153.6 | 172.1 | +18.5 |
| 4 | 164.5 | 188.3 | +23.8 |
| 5 | 179.7 | 219.1 | +39.4 |
| 6 | 221.2 | 227.9 | +6.7 |
| 7 | 250.8 | 259.5 | +8.7 |
| 8 | 309.1 | 312.0 | +2.9 |
| 9 | 327.4 | 340.1 | +12.7 |
| 10 | 390.3 | 396.8 | +6.5 |
| 11 | 401.9 | 417.4 | +15.5 |
| 12 | 472.1 | 474.6 | +2.4 |
| 13 | 494.9 | 500.3 | +5.4 |
| 14 | 509.7 | 513.5 | +3.8 |
| 15 | 509.8 | 515.4 | +5.6 |
| 16 | 512.6 | 524.2 | +11.6 |
| 17 | 540.2 | 548.3 | +8.1 |
| 18 | 542.8 | 553.1 | +10.4 |
| 19 | 566.3 | 568.4 | +2.0 |
| 20 | 599.6 | 609.4 | +9.8 |
| 21 | 601.0 | 619.1 | +18.1 |
| 22 | 688.6 | 701.9 | +13.2 |
| 23 | 724.6 | 736.5 | +12.0 |
| 24 | 752.8 | 759.0 | +6.2 |
| 25 | 768.2 | 773.6 | +5.4 |
| 26 | 772.8 | 784.9 | +12.1 |
| 27 | 815.2 | 829.6 | +14.3 |
| 28 | 820.3 | 833.5 | +13.2 |
| 29 | 830.9 | 839.8 | +8.9 |
| 30 | 850.0 | 866.6 | +16.6 |
| 31 | 873.8 | 898.0 | +24.2 |
| 32 | 884.8 | 901.3 | +16.5 |
| 33 | 885.9 | 911.5 | +25.6 |
| 34 | 912.8 | 940.7 | +27.9 |
| 35 | 943.7 | 964.7 | +20.9 |
| 36 | 967.3 | 1000.4 | +33.1 |
| 37 | 973.4 | 1008.5 | +35.1 |
| 38 | 982.5 | 1013.9 | +31.4 |
| 39 | 1003.9 | 1015.3 | +11.4 |
| 40 | 1013.3 | 1022.6 | +9.4 |
| 41 | 1107.2 | 1114.9 | +7.7 |
| 42 | 1138.5 | 1141.1 | +2.5 |
| 43 | 1147.5 | 1152.9 | +5.3 |
| 44 | 1183.2 | 1156.8 | -26.5 |
| 45 | 1186.4 | 1183.8 | -2.6 |
| 46 | 1212.7 | 1213.6 | +0.8 |
| 47 | 1241.1 | 1240.2 | -0.9 |
| 48 | 1274.5 | 1274.7 | +0.2 |
| 49 | 1276.9 | 1285.2 | +8.2 |
| 50 | 1289.6 | 1301.5 | +11.9 |
| 51 | 1357.6 | 1317.0 | -40.6 |
| 52 | 1363.1 | 1376.5 | +13.3 |
| 53 | 1415.9 | 1396.5 | -19.3 |
| 54 | 1421.7 | 1427.8 | +6.1 |
| 55 | 1445.4 | 1469.3 | +23.8 |
| 56 | 1463.7 | 1476.6 | +12.9 |
| 57 | 1476.2 | 1486.8 | +10.6 |
| 58 | 1495.9 | 1522.8 | +26.9 |
| 59 | 1505.4 | 1543.7 | +38.4 |
| 60 | 1544.5 | 1570.1 | +25.6 |
| 61 | 1611.0 | 1636.7 | +25.6 |
| 62 | 1633.1 | 1675.3 | +42.3 |
| 63 | 1648.0 | 1685.4 | +37.4 |
| 64 | 1658.7 | 1686.8 | +28.1 |
| 65 | 1686.2 | 1734.1 | +47.9 |
| 66 | 2696.2 | 2740.6 | +44.4 |
| 67 | 3176.7 | 3221.0 | +44.3 |
| 68 | 3177.6 | 3222.0 | +44.4 |
| 69 | 3179.6 | 3222.4 | +42.9 |
| 70 | 3183.9 | 3228.5 | +44.6 |
| 71 | 3186.7 | 3230.5 | +43.7 |
| 72 | 3187.8 | 3232.1 | +44.3 |
| 73 | 3195.4 | 3239.2 | +43.7 |
| 74 | 3198.5 | 3242.5 | +44.0 |
| 75 | 3205.5 | 3247.4 | +41.9 |
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, 2026-10-05 08:23:33 → 2026-10-05 10:58:08, 9274 s, peak 6.76 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest