pyrene+SH C16H10S
A2_35abf04801 · SMILES Sc1cc2cccc3ccc4cccc1c4c32 · InChIKey RHCKMEUOBPWOMF-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 | 73.2 | 84.2 | +11.0 |
| 2 | 116.0 | 130.2 | +14.2 |
| 3 | 159.6 | 178.5 | +19.0 |
| 4 | 201.6 | 214.9 | +13.3 |
| 5 | 232.6 | 243.6 | +11.0 |
| 6 | 243.7 | 270.7 | +27.0 |
| 7 | 266.7 | 307.3 | +40.6 |
| 8 | 305.5 | 325.1 | +19.6 |
| 9 | 318.8 | 334.2 | +15.5 |
| 10 | 379.3 | 384.4 | +5.0 |
| 11 | 419.9 | 427.0 | +7.1 |
| 12 | 424.9 | 435.9 | +11.0 |
| 13 | 489.2 | 492.8 | +3.6 |
| 14 | 502.1 | 512.3 | +10.2 |
| 15 | 509.7 | 515.5 | +5.8 |
| 16 | 524.1 | 535.3 | +11.1 |
| 17 | 560.4 | 563.9 | +3.5 |
| 18 | 572.6 | 579.2 | +6.6 |
| 19 | 580.7 | 589.3 | +8.7 |
| 20 | 589.2 | 604.1 | +14.9 |
| 21 | 643.8 | 653.7 | +9.9 |
| 22 | 687.9 | 701.8 | +13.9 |
| 23 | 718.4 | 723.8 | +5.4 |
| 24 | 733.7 | 748.2 | +14.6 |
| 25 | 772.2 | 779.2 | +7.1 |
| 26 | 778.1 | 790.0 | +11.9 |
| 27 | 788.5 | 801.1 | +12.6 |
| 28 | 823.0 | 828.8 | +5.8 |
| 29 | 841.8 | 856.6 | +14.8 |
| 30 | 849.5 | 865.0 | +15.5 |
| 31 | 885.2 | 899.3 | +14.1 |
| 32 | 895.4 | 917.7 | +22.3 |
| 33 | 909.7 | 938.0 | +28.3 |
| 34 | 923.9 | 950.3 | +26.3 |
| 35 | 948.7 | 974.7 | +26.0 |
| 36 | 968.9 | 1001.4 | +32.5 |
| 37 | 975.7 | 1006.0 | +30.3 |
| 38 | 983.3 | 1015.0 | +31.6 |
| 39 | 1005.8 | 1016.0 | +10.2 |
| 40 | 1014.6 | 1023.2 | +8.6 |
| 41 | 1105.9 | 1115.7 | +9.7 |
| 42 | 1129.9 | 1139.2 | +9.3 |
| 43 | 1142.2 | 1149.3 | +7.1 |
| 44 | 1182.1 | 1158.9 | -23.3 |
| 45 | 1206.4 | 1208.1 | +1.7 |
| 46 | 1211.3 | 1215.9 | +4.6 |
| 47 | 1243.5 | 1237.6 | -6.0 |
| 48 | 1255.5 | 1261.3 | +5.7 |
| 49 | 1272.8 | 1278.8 | +6.0 |
| 50 | 1280.2 | 1293.7 | +13.5 |
| 51 | 1345.1 | 1317.1 | -28.0 |
| 52 | 1365.3 | 1374.1 | +8.8 |
| 53 | 1406.0 | 1397.9 | -8.1 |
| 54 | 1419.9 | 1422.4 | +2.5 |
| 55 | 1442.1 | 1464.7 | +22.6 |
| 56 | 1467.4 | 1476.2 | +8.8 |
| 57 | 1470.8 | 1489.5 | +18.8 |
| 58 | 1485.1 | 1511.6 | +26.5 |
| 59 | 1528.9 | 1561.8 | +32.9 |
| 60 | 1548.1 | 1572.8 | +24.7 |
| 61 | 1609.6 | 1633.1 | +23.4 |
| 62 | 1634.4 | 1676.9 | +42.5 |
| 63 | 1649.0 | 1681.7 | +32.6 |
| 64 | 1652.0 | 1686.4 | +34.4 |
| 65 | 1680.6 | 1726.3 | +45.7 |
| 66 | 2652.7 | 2702.2 | +49.5 |
| 67 | 3177.8 | 3221.9 | +44.1 |
| 68 | 3181.6 | 3224.7 | +43.0 |
| 69 | 3182.8 | 3226.1 | +43.3 |
| 70 | 3188.8 | 3232.3 | +43.5 |
| 71 | 3196.1 | 3239.6 | +43.5 |
| 72 | 3199.0 | 3243.7 | +44.7 |
| 73 | 3200.9 | 3244.2 | +43.4 |
| 74 | 3207.5 | 3249.2 | +41.8 |
| 75 | 3225.6 | 3269.9 | +44.3 |
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, 2026-10-02 05:33:05 → 2026-10-02 08:05:48, 9162 s, peak 6.84 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest