dibenzothiophene+CHO C13H8OS
A2_6868787d3d · SMILES O=Cc1cccc2sc3ccccc3c12 · InChIKey LCOHVURFZHWCJE-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
63 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 | 63.4 | 76.8 | +13.4 |
| 2 | 92.7 | 112.1 | +19.4 |
| 3 | 108.2 | 119.9 | +11.8 |
| 4 | 183.2 | 195.1 | +11.9 |
| 5 | 227.4 | 240.5 | +13.1 |
| 6 | 254.4 | 259.9 | +5.5 |
| 7 | 263.7 | 270.1 | +6.4 |
| 8 | 299.6 | 304.8 | +5.2 |
| 9 | 360.3 | 364.5 | +4.2 |
| 10 | 406.4 | 414.3 | +7.9 |
| 11 | 430.1 | 437.0 | +6.9 |
| 12 | 436.4 | 444.8 | +8.3 |
| 13 | 490.8 | 503.4 | +12.7 |
| 14 | 500.3 | 506.3 | +6.0 |
| 15 | 516.7 | 531.0 | +14.3 |
| 16 | 547.9 | 554.3 | +6.4 |
| 17 | 577.2 | 589.5 | +12.3 |
| 18 | 645.1 | 650.6 | +5.6 |
| 19 | 715.9 | 725.0 | +9.1 |
| 20 | 719.0 | 739.2 | +20.3 |
| 21 | 741.5 | 753.2 | +11.7 |
| 22 | 752.7 | 763.5 | +10.8 |
| 23 | 780.0 | 788.3 | +8.3 |
| 24 | 783.8 | 798.8 | +15.0 |
| 25 | 800.8 | 816.9 | +16.1 |
| 26 | 867.7 | 887.0 | +19.3 |
| 27 | 898.5 | 914.2 | +15.7 |
| 28 | 931.1 | 954.9 | +23.8 |
| 29 | 943.7 | 971.4 | +27.7 |
| 30 | 983.9 | 1014.2 | +30.3 |
| 31 | 985.3 | 1015.6 | +30.3 |
| 32 | 1014.3 | 1023.8 | +9.5 |
| 33 | 1026.7 | 1040.3 | +13.7 |
| 34 | 1067.5 | 1079.0 | +11.5 |
| 35 | 1088.2 | 1101.3 | +13.2 |
| 36 | 1117.4 | 1125.8 | +8.3 |
| 37 | 1166.2 | 1178.5 | +12.3 |
| 38 | 1174.2 | 1186.6 | +12.4 |
| 39 | 1197.3 | 1192.2 | -5.1 |
| 40 | 1206.0 | 1209.8 | +3.7 |
| 41 | 1251.0 | 1258.7 | +7.7 |
| 42 | 1277.1 | 1282.7 | +5.6 |
| 43 | 1324.5 | 1316.8 | -7.6 |
| 44 | 1354.7 | 1324.4 | -30.3 |
| 45 | 1360.2 | 1341.8 | -18.4 |
| 46 | 1427.4 | 1435.2 | +7.7 |
| 47 | 1460.1 | 1468.4 | +8.2 |
| 48 | 1489.3 | 1501.1 | +11.8 |
| 49 | 1500.0 | 1517.4 | +17.3 |
| 50 | 1510.5 | 1532.3 | +21.8 |
| 51 | 1607.0 | 1641.9 | +34.8 |
| 52 | 1616.3 | 1652.0 | +35.7 |
| 53 | 1631.7 | 1670.7 | +39.0 |
| 54 | 1649.5 | 1691.3 | +41.8 |
| 55 | 1783.6 | 1818.2 | +34.7 |
| 56 | 2990.9 | 3044.5 | +53.6 |
| 57 | 3192.2 | 3234.9 | +42.7 |
| 58 | 3196.3 | 3238.9 | +42.6 |
| 59 | 3203.1 | 3245.7 | +42.7 |
| 60 | 3210.9 | 3253.5 | +42.5 |
| 61 | 3214.0 | 3256.8 | +42.8 |
| 62 | 3227.1 | 3270.5 | +43.4 |
| 63 | 3242.1 | 3287.8 | +45.7 |
Provenance
- Releases: none yet
- Entered the corpus as: substituted three- and four-ring cores, enumerated from the parents (layer A′) (layer A2)
- Run: Asus18, 2026-10-16 09:18:35 → 2026-10-16 11:30:48, 7932 s, peak 4.82 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest