quinoxaline+NH2 C8H7N3
A2_0a158816bd · SMILES Nc1cccc2nccnc12 · InChIKey SAAYZFAHJFPOHZ-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)
48 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 | 141.1 | 150.3 | +9.2 |
| 2 | 183.9 | 204.2 | +20.3 |
| 3 | 257.3 | 266.2 | +8.9 |
| 4 | 291.5 | 299.9 | +8.4 |
| 5 | 389.7 | 411.1 | +21.4 |
| 6 | 445.5 | 459.4 | +13.9 |
| 7 | 473.7 | 481.2 | +7.5 |
| 8 | 478.3 | 491.3 | +13.0 |
| 9 | 496.5 | 500.8 | +4.3 |
| 10 | 538.2 | 545.6 | +7.5 |
| 11 | 573.5 | 578.3 | +4.7 |
| 12 | 587.3 | 590.8 | +3.5 |
| 13 | 598.1 | 612.8 | +14.7 |
| 14 | 675.3 | 689.9 | +14.6 |
| 15 | 716.0 | 725.0 | +9.0 |
| 16 | 774.2 | 786.6 | +12.4 |
| 17 | 833.9 | 838.6 | +4.8 |
| 18 | 837.2 | 857.3 | +20.1 |
| 19 | 870.4 | 893.8 | +23.4 |
| 20 | 886.4 | 907.6 | +21.1 |
| 21 | 925.5 | 935.1 | +9.5 |
| 22 | 974.6 | 1001.4 | +26.8 |
| 23 | 976.5 | 1007.0 | +30.6 |
| 24 | 1039.2 | 1048.5 | +9.3 |
| 25 | 1066.2 | 1066.9 | +0.8 |
| 26 | 1108.6 | 1118.2 | +9.6 |
| 27 | 1161.9 | 1156.5 | -5.4 |
| 28 | 1201.6 | 1205.8 | +4.2 |
| 29 | 1250.3 | 1233.3 | -17.0 |
| 30 | 1277.6 | 1285.0 | +7.4 |
| 31 | 1315.6 | 1313.2 | -2.4 |
| 32 | 1365.6 | 1370.1 | +4.5 |
| 33 | 1399.1 | 1406.7 | +7.6 |
| 34 | 1439.4 | 1453.5 | +14.1 |
| 35 | 1456.4 | 1464.9 | +8.5 |
| 36 | 1522.8 | 1544.7 | +21.9 |
| 37 | 1552.7 | 1584.7 | +32.0 |
| 38 | 1607.3 | 1645.8 | +38.5 |
| 39 | 1628.5 | 1660.7 | +32.2 |
| 40 | 1656.3 | 1684.7 | +28.4 |
| 41 | 1673.9 | 1703.6 | +29.8 |
| 42 | 3162.5 | 3207.4 | +44.9 |
| 43 | 3181.2 | 3224.4 | +43.2 |
| 44 | 3181.9 | 3226.0 | +44.1 |
| 45 | 3197.4 | 3240.5 | +43.1 |
| 46 | 3226.1 | 3269.1 | +43.0 |
| 47 | 3560.4 | 3608.2 | +47.8 |
| 48 | 3675.3 | 3724.2 | +48.9 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 0 cm⁻¹; wb97x max |Δω| 4 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, 2026-09-20 03:07:33 → 2026-09-20 03:35:57, 1704 s, peak 3.18 GB, deck 97ed2d67c66b
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest