thiophene+CN C5H3NS
B_2d18aa2dde · SMILES N#Cc1ccsc1 · InChIKey GSXCEVHRIVLFJV-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
24 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 | 155.4 | 180.6 | +25.2 |
| 2 | 165.6 | 191.7 | +26.2 |
| 3 | 439.1 | 460.5 | +21.5 |
| 4 | 485.9 | 490.5 | +4.6 |
| 5 | 490.9 | 509.4 | +18.6 |
| 6 | 550.7 | 569.8 | +19.0 |
| 7 | 647.9 | 657.3 | +9.4 |
| 8 | 649.7 | 658.8 | +9.1 |
| 9 | 695.4 | 716.9 | +21.5 |
| 10 | 805.1 | 839.0 | +33.9 |
| 11 | 826.6 | 842.6 | +16.0 |
| 12 | 878.4 | 893.8 | +15.5 |
| 13 | 900.5 | 925.5 | +25.0 |
| 14 | 950.2 | 960.4 | +10.3 |
| 15 | 1120.0 | 1119.5 | -0.5 |
| 16 | 1187.9 | 1201.0 | +13.0 |
| 17 | 1257.3 | 1266.4 | +9.2 |
| 18 | 1407.8 | 1431.7 | +24.0 |
| 19 | 1467.8 | 1488.1 | +20.3 |
| 20 | 1578.6 | 1611.8 | +33.2 |
| 21 | 2351.4 | 2391.1 | +39.7 |
| 22 | 3244.9 | 3285.8 | +40.9 |
| 23 | 3278.4 | 3319.9 | +41.5 |
| 24 | 3282.6 | 3323.8 | +41.2 |
Provenance
- Releases: none yet
- Entered the corpus as: cores with one or two substituents, enumerated from the parents (layer B)
- Run: ubuntu-32gb-hel1-2, 2026-10-05 23:46:27 → 2026-10-05 23:53:40, 432 s, peak 1.31 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest