pyridine+ethynyl+SH C7H5NS
B_0739708879 · SMILES C#Cc1ccnc(S)c1 · InChIKey UBOULXPUWGKGAP-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)
36 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 | 127.6 | 142.2 | +14.6 |
| 2 | 135.9 | 147.6 | +11.7 |
| 3 | 179.0 | 201.1 | +22.1 |
| 4 | 243.2 | 297.8 | +54.6 |
| 5 | 279.4 | 308.8 | +29.4 |
| 6 | 375.1 | 389.7 | +14.6 |
| 7 | 407.6 | 417.1 | +9.4 |
| 8 | 461.8 | 469.5 | +7.7 |
| 9 | 464.9 | 474.7 | +9.8 |
| 10 | 543.5 | 557.5 | +14.0 |
| 11 | 597.7 | 647.7 | +50.0 |
| 12 | 633.2 | 659.8 | +26.6 |
| 13 | 637.3 | 673.2 | +35.9 |
| 14 | 729.4 | 735.8 | +6.4 |
| 15 | 746.3 | 764.9 | +18.7 |
| 16 | 850.7 | 877.3 | +26.6 |
| 17 | 867.0 | 882.6 | +15.6 |
| 18 | 879.9 | 899.5 | +19.5 |
| 19 | 955.9 | 981.0 | +25.1 |
| 20 | 980.8 | 1009.4 | +28.6 |
| 21 | 1001.3 | 1014.5 | +13.3 |
| 22 | 1124.2 | 1136.6 | +12.4 |
| 23 | 1159.0 | 1172.9 | +13.9 |
| 24 | 1249.5 | 1242.4 | -7.1 |
| 25 | 1290.7 | 1271.1 | -19.6 |
| 26 | 1330.9 | 1336.0 | +5.0 |
| 27 | 1411.2 | 1430.2 | +18.9 |
| 28 | 1507.8 | 1528.8 | +21.0 |
| 29 | 1585.1 | 1623.9 | +38.9 |
| 30 | 1633.7 | 1676.7 | +42.9 |
| 31 | 2233.4 | 2269.1 | +35.7 |
| 32 | 2690.1 | 2734.5 | +44.5 |
| 33 | 3183.2 | 3226.4 | +43.1 |
| 34 | 3223.8 | 3267.9 | +44.1 |
| 35 | 3230.9 | 3273.2 | +42.3 |
| 36 | 3493.2 | 3527.1 | +33.9 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 5 cm⁻¹; wb97x max |Δω| 14 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-hel1-21, 2026-09-27 15:43:24 → 2026-09-27 16:01:15, 1071 s, peak 2.38 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest