dibenzothiophene+CONH2 C13H9NOS
A2_3483a22b30 · SMILES NC(=O)c1ccc2sc3ccccc3c2c1 · InChIKey QGRMIWLLWSXYHQ-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
69 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 | 56.7 | 82.4 | +25.7 |
| 2 | 76.0 | 97.0 | +21.0 |
| 3 | 111.3 | 123.3 | +12.0 |
| 4 | 127.6 | 135.2 | +7.6 |
| 5 | 170.4 | 181.8 | +11.4 |
| 6 | 242.2 | 251.0 | +8.8 |
| 7 | 252.6 | 265.5 | +13.0 |
| 8 | 289.9 | 298.9 | +9.0 |
| 9 | 302.5 | 311.5 | +9.0 |
| 10 | 408.1 | 415.3 | +7.1 |
| 11 | 429.7 | 440.1 | +10.3 |
| 12 | 433.4 | 444.9 | +11.4 |
| 13 | 437.9 | 453.2 | +15.3 |
| 14 | 447.2 | 465.0 | +17.9 |
| 15 | 491.7 | 503.8 | +12.1 |
| 16 | 501.2 | 508.5 | +7.3 |
| 17 | 528.7 | 539.3 | +10.6 |
| 18 | 541.7 | 553.1 | +11.4 |
| 19 | 562.0 | 572.0 | +10.0 |
| 20 | 609.9 | 623.1 | +13.2 |
| 21 | 636.5 | 641.1 | +4.6 |
| 22 | 668.0 | 678.4 | +10.4 |
| 23 | 715.7 | 724.6 | +8.9 |
| 24 | 718.0 | 737.7 | +19.7 |
| 25 | 739.4 | 748.0 | +8.6 |
| 26 | 745.9 | 761.0 | +15.1 |
| 27 | 769.6 | 785.0 | +15.5 |
| 28 | 779.2 | 793.8 | +14.6 |
| 29 | 835.1 | 853.8 | +18.7 |
| 30 | 863.5 | 875.2 | +11.7 |
| 31 | 871.0 | 888.3 | +17.2 |
| 32 | 941.7 | 960.0 | +18.3 |
| 33 | 942.8 | 971.4 | +28.6 |
| 34 | 953.5 | 982.3 | +28.9 |
| 35 | 982.6 | 1015.5 | +33.0 |
| 36 | 1034.0 | 1042.7 | +8.8 |
| 37 | 1053.6 | 1063.8 | +10.2 |
| 38 | 1082.8 | 1093.6 | +10.8 |
| 39 | 1094.7 | 1112.3 | +17.6 |
| 40 | 1108.9 | 1124.8 | +15.9 |
| 41 | 1137.9 | 1150.7 | +12.8 |
| 42 | 1161.2 | 1169.7 | +8.5 |
| 43 | 1190.9 | 1192.5 | +1.6 |
| 44 | 1196.5 | 1194.2 | -2.4 |
| 45 | 1259.3 | 1264.6 | +5.3 |
| 46 | 1297.7 | 1297.6 | -0.0 |
| 47 | 1327.8 | 1316.3 | -11.6 |
| 48 | 1357.9 | 1325.9 | -32.0 |
| 49 | 1362.9 | 1349.6 | -13.3 |
| 50 | 1376.8 | 1396.7 | +19.9 |
| 51 | 1462.1 | 1477.5 | +15.5 |
| 52 | 1477.1 | 1490.8 | +13.7 |
| 53 | 1512.5 | 1531.5 | +19.0 |
| 54 | 1516.2 | 1539.2 | +22.9 |
| 55 | 1604.7 | 1637.2 | +32.5 |
| 56 | 1620.2 | 1654.1 | +33.9 |
| 57 | 1647.0 | 1665.1 | +18.1 |
| 58 | 1647.8 | 1686.0 | +38.2 |
| 59 | 1654.8 | 1703.0 | +48.2 |
| 60 | 1784.5 | 1815.2 | +30.7 |
| 61 | 3188.4 | 3231.2 | +42.8 |
| 62 | 3195.2 | 3239.3 | +44.1 |
| 63 | 3196.4 | 3239.4 | +43.0 |
| 64 | 3206.0 | 3248.8 | +42.8 |
| 65 | 3211.3 | 3254.8 | +43.5 |
| 66 | 3214.8 | 3257.3 | +42.5 |
| 67 | 3220.9 | 3264.4 | +43.4 |
| 68 | 3576.3 | 3624.8 | +48.5 |
| 69 | 3693.7 | 3742.9 | +49.2 |
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 05:33:14 → 2026-10-02 07:34:14, 7259 s, peak 5.59 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest