acenaphthylene+SH C12H8S
A2_781fb48872 · SMILES SC1=Cc2cccc3cccc1c23 · InChIKey KOBGCWVOMRDPHW-UHFFFAOYSA-N
Cheap level done imaginary mode, second route pending
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
57 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 | -167.6 | 91.5 | +259.1 |
| 2 | 108.6 | 129.4 | +20.8 |
| 3 | 168.0 | 180.7 | +12.7 |
| 4 | 182.1 | 190.7 | +8.7 |
| 5 | 219.8 | 230.3 | +10.5 |
| 6 | 293.4 | 297.3 | +3.9 |
| 7 | 356.4 | 361.5 | +5.1 |
| 8 | 420.0 | 433.8 | +13.8 |
| 9 | 453.5 | 458.7 | +5.1 |
| 10 | 465.3 | 475.6 | +10.3 |
| 11 | 525.1 | 530.4 | +5.2 |
| 12 | 533.0 | 537.8 | +4.8 |
| 13 | 569.5 | 575.0 | +5.5 |
| 14 | 586.9 | 598.1 | +11.3 |
| 15 | 636.6 | 645.5 | +8.9 |
| 16 | 678.0 | 685.0 | +7.0 |
| 17 | 679.7 | 685.6 | +5.9 |
| 18 | 760.7 | 770.1 | +9.4 |
| 19 | 767.4 | 782.5 | +15.1 |
| 20 | 786.5 | 797.9 | +11.5 |
| 21 | 816.1 | 822.9 | +6.8 |
| 22 | 818.8 | 834.1 | +15.4 |
| 23 | 857.1 | 870.8 | +13.7 |
| 24 | 913.7 | 942.0 | +28.3 |
| 25 | 921.2 | 943.3 | +22.1 |
| 26 | 930.0 | 948.1 | +18.1 |
| 27 | 963.9 | 994.1 | +30.1 |
| 28 | 969.7 | 1001.0 | +31.3 |
| 29 | 975.5 | 1011.5 | +35.9 |
| 30 | 1047.0 | 1049.3 | +2.3 |
| 31 | 1062.2 | 1079.3 | +17.0 |
| 32 | 1070.7 | 1081.5 | +10.8 |
| 33 | 1128.8 | 1137.6 | +8.9 |
| 34 | 1186.8 | 1178.9 | -7.9 |
| 35 | 1213.0 | 1217.8 | +4.8 |
| 36 | 1229.0 | 1233.1 | +4.2 |
| 37 | 1254.7 | 1257.3 | +2.6 |
| 38 | 1285.3 | 1300.4 | +15.1 |
| 39 | 1310.8 | 1320.1 | +9.3 |
| 40 | 1398.5 | 1412.9 | +14.4 |
| 41 | 1424.2 | 1419.4 | -4.8 |
| 42 | 1463.9 | 1474.4 | +10.5 |
| 43 | 1474.0 | 1479.0 | +5.0 |
| 44 | 1503.3 | 1530.4 | +27.1 |
| 45 | 1531.2 | 1560.8 | +29.5 |
| 46 | 1551.1 | 1579.5 | +28.4 |
| 47 | 1648.6 | 1681.8 | +33.3 |
| 48 | 1665.4 | 1699.0 | +33.5 |
| 49 | 1674.7 | 1716.7 | +41.9 |
| 50 | 2696.2 | 2742.3 | +46.1 |
| 51 | 3176.3 | 3220.3 | +44.0 |
| 52 | 3181.6 | 3224.8 | +43.3 |
| 53 | 3186.4 | 3230.0 | +43.6 |
| 54 | 3192.0 | 3235.2 | +43.2 |
| 55 | 3204.4 | 3247.6 | +43.2 |
| 56 | 3206.2 | 3248.6 | +42.4 |
| 57 | 3239.0 | 3281.6 | +42.6 |
Provenance
- Releases: none yet
- Entered the corpus as: substituted three- and four-ring cores, enumerated from the parents (layer A′) (layer A2)
- Run: Asus18, 2026-10-12 11:24:11 → 2026-10-12 13:04:47, 6033 s, peak 3.92 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 1, ωB97X 0
- Source files: corpus factory · manifest