quinoxaline+CN C9H5N3
A2_2ca281c2d5 · SMILES N#Cc1cccc2nccnc12 · InChIKey CHZUFBQNUNLUAO-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)
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 | 102.7 | 121.4 | +18.7 |
| 2 | 136.8 | 155.5 | +18.7 |
| 3 | 183.6 | 203.9 | +20.3 |
| 4 | 198.7 | 213.7 | +15.0 |
| 5 | 371.8 | 387.9 | +16.1 |
| 6 | 395.4 | 414.6 | +19.3 |
| 7 | 441.8 | 446.1 | +4.3 |
| 8 | 471.3 | 486.2 | +14.8 |
| 9 | 482.6 | 498.4 | +15.8 |
| 10 | 506.3 | 514.2 | +8.0 |
| 11 | 568.7 | 572.4 | +3.7 |
| 12 | 599.8 | 612.8 | +13.0 |
| 13 | 607.5 | 618.3 | +10.8 |
| 14 | 675.2 | 690.1 | +14.9 |
| 15 | 691.4 | 698.7 | +7.4 |
| 16 | 790.5 | 800.2 | +9.6 |
| 17 | 839.0 | 844.0 | +4.9 |
| 18 | 854.0 | 874.6 | +20.6 |
| 19 | 889.9 | 911.6 | +21.8 |
| 20 | 902.5 | 912.2 | +9.7 |
| 21 | 946.5 | 969.9 | +23.4 |
| 22 | 991.6 | 1021.6 | +30.0 |
| 23 | 1000.5 | 1027.1 | +26.6 |
| 24 | 1041.0 | 1043.1 | +2.1 |
| 25 | 1072.4 | 1084.6 | +12.3 |
| 26 | 1094.1 | 1101.6 | +7.5 |
| 27 | 1188.5 | 1173.7 | -14.8 |
| 28 | 1249.5 | 1232.3 | -17.1 |
| 29 | 1259.9 | 1271.7 | +11.7 |
| 30 | 1280.0 | 1288.8 | +8.9 |
| 31 | 1337.1 | 1332.2 | -4.8 |
| 32 | 1391.7 | 1399.8 | +8.1 |
| 33 | 1425.7 | 1436.0 | +10.3 |
| 34 | 1444.6 | 1453.6 | +9.0 |
| 35 | 1517.5 | 1539.5 | +22.0 |
| 36 | 1538.0 | 1572.5 | +34.5 |
| 37 | 1620.7 | 1660.7 | +40.0 |
| 38 | 1623.2 | 1663.4 | +40.3 |
| 39 | 1651.3 | 1686.6 | +35.3 |
| 40 | 2352.2 | 2392.3 | +40.1 |
| 41 | 3172.8 | 3216.7 | +43.8 |
| 42 | 3189.6 | 3232.7 | +43.1 |
| 43 | 3206.0 | 3247.6 | +41.6 |
| 44 | 3220.9 | 3262.8 | +41.9 |
| 45 | 3227.7 | 3269.7 | +41.9 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 3 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, 2026-09-21 18:32:40 → 2026-09-21 19:01:26, 1725 s, peak 3.31 GB, deck 97ed2d67c66b
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest