dibenzofuran+SH C12H8OS
A2_b8b22355b0 · SMILES Sc1ccc2c(c1)oc1ccccc12 · InChIKey OVIJXMCMCXEGHO-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
60 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 | 67.3 | 81.0 | +13.7 |
| 2 | 94.4 | 153.5 | +59.1 |
| 3 | 145.0 | 166.9 | +21.9 |
| 4 | 159.8 | 208.6 | +48.9 |
| 5 | 197.1 | 226.4 | +29.4 |
| 6 | 274.7 | 280.2 | +5.5 |
| 7 | 314.3 | 325.9 | +11.6 |
| 8 | 342.3 | 351.7 | +9.4 |
| 9 | 346.5 | 354.6 | +8.1 |
| 10 | 438.4 | 453.2 | +14.8 |
| 11 | 452.7 | 461.1 | +8.4 |
| 12 | 506.1 | 511.6 | +5.4 |
| 13 | 538.0 | 542.2 | +4.2 |
| 14 | 575.6 | 579.2 | +3.7 |
| 15 | 576.7 | 591.8 | +15.1 |
| 16 | 611.1 | 630.1 | +19.0 |
| 17 | 656.5 | 661.6 | +5.1 |
| 18 | 709.8 | 717.1 | +7.3 |
| 19 | 730.9 | 751.5 | +20.6 |
| 20 | 757.4 | 773.4 | +16.0 |
| 21 | 766.6 | 778.0 | +11.3 |
| 22 | 767.2 | 785.0 | +17.8 |
| 23 | 819.8 | 837.8 | +18.0 |
| 24 | 853.8 | 871.5 | +17.7 |
| 25 | 862.7 | 882.0 | +19.3 |
| 26 | 867.8 | 889.5 | +21.7 |
| 27 | 912.6 | 925.9 | +13.4 |
| 28 | 932.2 | 965.8 | +33.5 |
| 29 | 945.3 | 976.4 | +31.1 |
| 30 | 948.7 | 978.0 | +29.3 |
| 31 | 972.7 | 1006.0 | +33.3 |
| 32 | 1021.2 | 1030.6 | +9.4 |
| 33 | 1046.1 | 1053.1 | +7.0 |
| 34 | 1099.9 | 1114.9 | +15.0 |
| 35 | 1133.5 | 1139.3 | +5.8 |
| 36 | 1166.6 | 1170.7 | +4.1 |
| 37 | 1187.9 | 1182.9 | -5.0 |
| 38 | 1228.0 | 1230.3 | +2.3 |
| 39 | 1232.6 | 1248.1 | +15.5 |
| 40 | 1271.0 | 1282.8 | +11.8 |
| 41 | 1305.2 | 1300.3 | -4.9 |
| 42 | 1341.2 | 1333.4 | -7.9 |
| 43 | 1369.4 | 1344.4 | -25.0 |
| 44 | 1393.4 | 1379.8 | -13.5 |
| 45 | 1472.2 | 1486.4 | +14.2 |
| 46 | 1502.0 | 1515.0 | +13.0 |
| 47 | 1503.9 | 1520.2 | +16.2 |
| 48 | 1533.3 | 1555.3 | +22.0 |
| 49 | 1623.7 | 1656.3 | +32.5 |
| 50 | 1643.1 | 1675.9 | +32.8 |
| 51 | 1655.7 | 1691.2 | +35.5 |
| 52 | 1684.7 | 1730.8 | +46.2 |
| 53 | 2696.7 | 2741.4 | +44.6 |
| 54 | 3188.7 | 3231.3 | +42.6 |
| 55 | 3193.3 | 3236.6 | +43.3 |
| 56 | 3199.7 | 3242.4 | +42.7 |
| 57 | 3209.2 | 3251.7 | +42.5 |
| 58 | 3211.6 | 3254.2 | +42.5 |
| 59 | 3218.4 | 3261.4 | +43.1 |
| 60 | 3225.6 | 3267.5 | +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: Asus18, 2026-10-13 11:03:04 → 2026-10-13 13:57:02, 10433 s, peak 4.21 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest