pyridine+CN+SH C6H4N2S
B_0bf8a96c79 · SMILES N#Cc1cc(S)ccn1 · InChIKey POTUYJGPJYDZHA-UHFFFAOYSA-N
Cheap level done analytic check agrees
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
33 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 | 130.9 | 156.1 | +25.2 |
| 2 | 135.6 | 156.2 | +20.6 |
| 3 | 181.3 | 205.4 | +24.1 |
| 4 | 197.0 | 279.9 | +82.9 |
| 5 | 283.9 | 301.7 | +17.8 |
| 6 | 374.9 | 397.2 | +22.3 |
| 7 | 402.2 | 408.2 | +6.0 |
| 8 | 478.5 | 489.0 | +10.5 |
| 9 | 483.4 | 493.3 | +9.9 |
| 10 | 577.4 | 593.7 | +16.3 |
| 11 | 623.6 | 640.8 | +17.2 |
| 12 | 717.8 | 726.4 | +8.6 |
| 13 | 753.0 | 769.8 | +16.8 |
| 14 | 852.3 | 875.7 | +23.4 |
| 15 | 866.6 | 880.2 | +13.6 |
| 16 | 891.3 | 909.7 | +18.4 |
| 17 | 952.9 | 978.6 | +25.7 |
| 18 | 989.9 | 1017.2 | +27.3 |
| 19 | 1006.1 | 1018.9 | +12.8 |
| 20 | 1141.0 | 1152.5 | +11.5 |
| 21 | 1141.5 | 1156.1 | +14.6 |
| 22 | 1247.2 | 1257.0 | +9.8 |
| 23 | 1303.1 | 1270.2 | -32.8 |
| 24 | 1331.7 | 1338.1 | +6.5 |
| 25 | 1429.1 | 1447.3 | +18.1 |
| 26 | 1509.2 | 1528.4 | +19.2 |
| 27 | 1597.4 | 1635.8 | +38.4 |
| 28 | 1621.4 | 1663.8 | +42.4 |
| 29 | 2359.7 | 2398.9 | +39.3 |
| 30 | 2696.2 | 2740.0 | +43.9 |
| 31 | 3187.7 | 3230.3 | +42.6 |
| 32 | 3214.5 | 3257.5 | +43.0 |
| 33 | 3218.8 | 3262.2 | +43.4 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 4 cm⁻¹.
Provenance
- Releases: none yet
- Entered the corpus as: cores with one or two substituents, enumerated from the parents (layer B)
- Run: ubuntu-32gb-hel1-18, 2026-09-27 18:53:26 → 2026-09-27 19:05:44, 737 s, peak 2.14 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest