quinoxaline+OH C8H6N2O
A2_00eeb8e5ed · SMILES Oc1cnc2ccccc2n1 · InChIKey FFRYUAVNPBUEIC-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 | 121.1 | 136.5 | +15.5 |
| 2 | 181.2 | 196.9 | +15.7 |
| 3 | 301.6 | 311.1 | +9.5 |
| 4 | 314.5 | 328.4 | +13.9 |
| 5 | 423.7 | 440.3 | +16.5 |
| 6 | 472.0 | 475.0 | +3.0 |
| 7 | 481.3 | 491.5 | +10.2 |
| 8 | 489.1 | 506.0 | +17.0 |
| 9 | 536.0 | 546.7 | +10.8 |
| 10 | 542.2 | 560.9 | +18.8 |
| 11 | 579.0 | 612.1 | +33.1 |
| 12 | 626.6 | 629.4 | +2.8 |
| 13 | 697.4 | 717.8 | +20.4 |
| 14 | 731.6 | 736.8 | +5.2 |
| 15 | 781.4 | 793.4 | +11.9 |
| 16 | 789.6 | 797.8 | +8.2 |
| 17 | 800.1 | 819.0 | +18.9 |
| 18 | 886.8 | 906.0 | +19.2 |
| 19 | 922.0 | 931.1 | +9.1 |
| 20 | 922.3 | 947.5 | +25.1 |
| 21 | 968.8 | 998.4 | +29.6 |
| 22 | 997.4 | 1013.5 | +16.2 |
| 23 | 1005.8 | 1026.5 | +20.7 |
| 24 | 1044.4 | 1052.9 | +8.5 |
| 25 | 1151.9 | 1155.5 | +3.5 |
| 26 | 1175.5 | 1160.0 | -15.5 |
| 27 | 1215.8 | 1236.0 | +20.3 |
| 28 | 1240.5 | 1248.7 | +8.2 |
| 29 | 1272.5 | 1269.4 | -3.0 |
| 30 | 1311.7 | 1307.8 | -4.0 |
| 31 | 1388.0 | 1390.7 | +2.7 |
| 32 | 1398.6 | 1413.2 | +14.6 |
| 33 | 1424.8 | 1432.8 | +8.0 |
| 34 | 1483.3 | 1498.7 | +15.5 |
| 35 | 1520.9 | 1541.8 | +20.9 |
| 36 | 1561.1 | 1591.0 | +30.0 |
| 37 | 1627.4 | 1663.9 | +36.6 |
| 38 | 1641.4 | 1683.6 | +42.2 |
| 39 | 1674.1 | 1708.9 | +34.7 |
| 40 | 3188.8 | 3232.8 | +43.9 |
| 41 | 3190.3 | 3233.5 | +43.2 |
| 42 | 3203.1 | 3245.7 | +42.6 |
| 43 | 3215.5 | 3258.5 | +43.0 |
| 44 | 3220.3 | 3263.2 | +42.9 |
| 45 | 3688.2 | 3729.6 | +41.3 |
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-hel1-11, 2026-09-19 21:31:04 → 2026-09-19 21:59:06, 1681 s, peak 3.15 GB, deck 97ed2d67c66b
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest