dibenzothiophene+CN C13H7NS
A2_7024e3f7d1 · SMILES N#Cc1cccc2c1sc1ccccc12 · InChIKey UMMDSBXMUIEZOC-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 | 71.4 | 84.3 | +12.9 |
| 2 | 108.7 | 122.1 | +13.4 |
| 3 | 113.7 | 124.2 | +10.5 |
| 4 | 171.1 | 190.0 | +18.9 |
| 5 | 224.3 | 234.1 | +9.7 |
| 6 | 227.3 | 241.8 | +14.5 |
| 7 | 276.9 | 287.1 | +10.2 |
| 8 | 386.2 | 399.0 | +12.8 |
| 9 | 412.3 | 422.2 | +9.9 |
| 10 | 417.7 | 427.5 | +9.8 |
| 11 | 420.4 | 431.3 | +10.9 |
| 12 | 436.9 | 445.9 | +9.1 |
| 13 | 501.2 | 506.4 | +5.3 |
| 14 | 505.3 | 520.8 | +15.5 |
| 15 | 552.5 | 563.6 | +11.1 |
| 16 | 556.7 | 566.3 | +9.6 |
| 17 | 605.2 | 618.0 | +12.8 |
| 18 | 623.1 | 636.7 | +13.6 |
| 19 | 659.8 | 666.2 | +6.4 |
| 20 | 715.2 | 724.3 | +9.0 |
| 21 | 724.8 | 746.3 | +21.5 |
| 22 | 740.6 | 755.3 | +14.6 |
| 23 | 768.3 | 775.4 | +7.1 |
| 24 | 770.2 | 781.7 | +11.5 |
| 25 | 815.3 | 830.8 | +15.6 |
| 26 | 870.4 | 890.3 | +19.9 |
| 27 | 886.0 | 895.4 | +9.5 |
| 28 | 922.7 | 952.4 | +29.6 |
| 29 | 941.9 | 971.3 | +29.4 |
| 30 | 975.2 | 1005.9 | +30.7 |
| 31 | 984.1 | 1015.5 | +31.4 |
| 32 | 1055.0 | 1066.3 | +11.3 |
| 33 | 1061.7 | 1075.4 | +13.8 |
| 34 | 1075.0 | 1087.6 | +12.6 |
| 35 | 1115.0 | 1129.5 | +14.5 |
| 36 | 1138.9 | 1152.2 | +13.3 |
| 37 | 1166.4 | 1176.8 | +10.4 |
| 38 | 1197.2 | 1195.5 | -1.7 |
| 39 | 1207.6 | 1206.3 | -1.3 |
| 40 | 1263.9 | 1272.1 | +8.2 |
| 41 | 1286.3 | 1292.7 | +6.4 |
| 42 | 1349.8 | 1321.9 | -27.9 |
| 43 | 1360.3 | 1329.1 | -31.2 |
| 44 | 1361.8 | 1371.3 | +9.5 |
| 45 | 1430.6 | 1447.2 | +16.6 |
| 46 | 1491.6 | 1503.6 | +12.1 |
| 47 | 1500.9 | 1518.7 | +17.9 |
| 48 | 1523.2 | 1546.8 | +23.6 |
| 49 | 1613.5 | 1650.5 | +37.0 |
| 50 | 1623.5 | 1661.0 | +37.5 |
| 51 | 1634.3 | 1670.5 | +36.2 |
| 52 | 1653.1 | 1696.4 | +43.3 |
| 53 | 2345.6 | 2386.2 | +40.5 |
| 54 | 3188.4 | 3231.3 | +42.9 |
| 55 | 3195.2 | 3238.2 | +43.0 |
| 56 | 3197.8 | 3240.0 | +42.2 |
| 57 | 3207.2 | 3250.0 | +42.8 |
| 58 | 3210.8 | 3252.8 | +42.0 |
| 59 | 3216.5 | 3259.0 | +42.5 |
| 60 | 3224.9 | 3266.8 | +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, 2026-10-11 20:37:17 → 2026-10-11 22:15:20, 5880 s, peak 4.57 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest