acenaphthylene+SH C12H8S
A2_6f9e18a9ee · SMILES Sc1cc2c3c(cccc3c1)C=C2 · InChIKey MGQKNVXYNHJAFA-UHFFFAOYSA-N
Cheap level done
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 | 99.6 | 112.8 | +13.3 |
| 2 | 132.5 | 204.6 | +72.1 |
| 3 | 191.9 | 216.8 | +24.9 |
| 4 | 206.2 | 227.7 | +21.4 |
| 5 | 231.7 | 238.9 | +7.1 |
| 6 | 269.4 | 279.1 | +9.7 |
| 7 | 347.7 | 351.4 | +3.8 |
| 8 | 379.5 | 394.7 | +15.3 |
| 9 | 447.2 | 452.8 | +5.6 |
| 10 | 473.9 | 480.7 | +6.9 |
| 11 | 501.4 | 512.8 | +11.4 |
| 12 | 551.6 | 557.2 | +5.5 |
| 13 | 596.9 | 601.5 | +4.6 |
| 14 | 603.0 | 617.5 | +14.5 |
| 15 | 618.4 | 626.2 | +7.8 |
| 16 | 682.0 | 690.8 | +8.8 |
| 17 | 699.0 | 704.3 | +5.2 |
| 18 | 745.0 | 752.5 | +7.6 |
| 19 | 746.9 | 761.7 | +14.8 |
| 20 | 780.5 | 794.7 | +14.2 |
| 21 | 832.9 | 845.4 | +12.5 |
| 22 | 847.5 | 854.1 | +6.7 |
| 23 | 867.1 | 884.8 | +17.7 |
| 24 | 899.1 | 913.0 | +13.9 |
| 25 | 902.9 | 935.0 | +32.1 |
| 26 | 918.6 | 948.1 | +29.5 |
| 27 | 934.4 | 974.0 | +39.6 |
| 28 | 943.2 | 975.0 | +31.8 |
| 29 | 971.2 | 1004.2 | +33.0 |
| 30 | 1045.3 | 1053.3 | +8.1 |
| 31 | 1054.6 | 1065.4 | +10.7 |
| 32 | 1084.8 | 1095.8 | +11.0 |
| 33 | 1119.7 | 1128.3 | +8.6 |
| 34 | 1129.3 | 1144.5 | +15.2 |
| 35 | 1200.5 | 1189.2 | -11.3 |
| 36 | 1239.1 | 1236.4 | -2.6 |
| 37 | 1251.1 | 1249.6 | -1.5 |
| 38 | 1285.9 | 1297.2 | +11.4 |
| 39 | 1347.4 | 1344.4 | -3.0 |
| 40 | 1387.9 | 1405.7 | +17.8 |
| 41 | 1410.3 | 1423.0 | +12.7 |
| 42 | 1446.6 | 1452.0 | +5.4 |
| 43 | 1469.3 | 1476.6 | +7.3 |
| 44 | 1503.3 | 1524.9 | +21.6 |
| 45 | 1517.3 | 1549.9 | +32.5 |
| 46 | 1561.3 | 1586.8 | +25.6 |
| 47 | 1649.8 | 1682.0 | +32.1 |
| 48 | 1661.3 | 1699.1 | +37.8 |
| 49 | 1672.4 | 1715.9 | +43.5 |
| 50 | 2696.2 | 2740.8 | +44.7 |
| 51 | 3181.1 | 3224.3 | +43.3 |
| 52 | 3186.1 | 3230.3 | +44.2 |
| 53 | 3190.1 | 3233.9 | +43.8 |
| 54 | 3191.2 | 3234.4 | +43.2 |
| 55 | 3204.8 | 3247.2 | +42.4 |
| 56 | 3227.3 | 3269.4 | +42.0 |
| 57 | 3247.5 | 3289.4 | +42.0 |
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 05:06:58 → 2026-10-12 06:13:12, 3973 s, peak 3.9 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest