quinoxaline+SH C8H6N2S
A2_3740d0ba57 · SMILES Sc1ccc2nccnc2c1 · InChIKey ANZLMAVVTLGGHF-UHFFFAOYSA-N
Cheap level done
finite-difference Hessian noisy
finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹). The finite-difference Hessian and the analytic Hessian of the same geometry differ by more than 15 cm⁻¹ on at least one frequency; the numerical route is the noisy one.Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
45 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 | 101.3 | 119.4 | +18.2 |
| 2 | 175.1 | 187.3 | +12.2 |
| 3 | 185.0 | 225.5 | +40.5 |
| 4 | 213.4 | 255.3 | +41.9 |
| 5 | 270.3 | 288.4 | +18.1 |
| 6 | 354.7 | 359.5 | +4.8 |
| 7 | 418.9 | 433.9 | +14.9 |
| 8 | 430.9 | 440.3 | +9.4 |
| 9 | 492.9 | 506.7 | +13.8 |
| 10 | 534.5 | 548.1 | +13.5 |
| 11 | 550.3 | 554.8 | +4.5 |
| 12 | 615.1 | 619.9 | +4.8 |
| 13 | 654.7 | 662.1 | +7.4 |
| 14 | 656.8 | 673.4 | +16.6 |
| 15 | 785.3 | 795.3 | +10.1 |
| 16 | 800.9 | 819.0 | +18.1 |
| 17 | 838.7 | 854.4 | +15.6 |
| 18 | 881.5 | 900.5 | +19.0 |
| 19 | 894.0 | 905.8 | +11.7 |
| 20 | 899.0 | 921.1 | +22.2 |
| 21 | 949.3 | 974.7 | +25.4 |
| 22 | 966.8 | 984.0 | +17.1 |
| 23 | 981.9 | 1009.4 | +27.5 |
| 24 | 982.9 | 1012.2 | +29.3 |
| 25 | 1059.3 | 1059.4 | +0.1 |
| 26 | 1099.6 | 1117.0 | +17.4 |
| 27 | 1170.5 | 1168.4 | -2.1 |
| 28 | 1222.8 | 1200.1 | -22.7 |
| 29 | 1251.0 | 1260.5 | +9.6 |
| 30 | 1291.2 | 1295.7 | +4.5 |
| 31 | 1338.6 | 1336.7 | -1.9 |
| 32 | 1391.3 | 1398.0 | +6.7 |
| 33 | 1411.8 | 1423.1 | +11.2 |
| 34 | 1465.2 | 1476.2 | +11.0 |
| 35 | 1487.4 | 1513.0 | +25.6 |
| 36 | 1538.0 | 1567.5 | +29.5 |
| 37 | 1607.3 | 1646.2 | +38.9 |
| 38 | 1615.9 | 1656.6 | +40.7 |
| 39 | 1660.7 | 1701.4 | +40.7 |
| 40 | 2698.0 | 2742.0 | +44.0 |
| 41 | 3164.9 | 3209.7 | +44.8 |
| 42 | 3183.1 | 3227.1 | +43.9 |
| 43 | 3197.1 | 3240.2 | +43.0 |
| 44 | 3210.1 | 3254.3 | +44.2 |
| 45 | 3220.3 | 3263.3 | +43.0 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 17 cm⁻¹.
Provenance
- Releases: layerA2_2026-09-23, layerA2_2026-09-23b, layerA2_2026-09-24
- Entered the corpus as: substituted three- and four-ring cores, enumerated from the parents (layer A′) (layer A2)
- Run: ubuntu-32gb-hel1-10, 2026-09-22 19:26:12 → 2026-09-22 19:53:19, 1627 s, peak 3.15 GB, deck 97ed2d67c66b
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest