quinoxaline+OH C8H6N2O
A2_019964a9ed · SMILES Oc1ccc2nccnc2c1 · InChIKey RQPVXTQTNVVKEJ-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 | 125.6 | 140.6 | +14.9 |
| 2 | 181.2 | 197.2 | +16.0 |
| 3 | 301.7 | 318.1 | +16.4 |
| 4 | 311.6 | 320.8 | +9.1 |
| 5 | 412.0 | 438.7 | +26.7 |
| 6 | 426.7 | 440.9 | +14.3 |
| 7 | 432.8 | 472.4 | +39.6 |
| 8 | 480.6 | 485.6 | +5.0 |
| 9 | 493.0 | 504.2 | +11.3 |
| 10 | 560.4 | 565.2 | +4.8 |
| 11 | 564.4 | 580.1 | +15.7 |
| 12 | 623.9 | 627.6 | +3.7 |
| 13 | 665.7 | 683.3 | +17.6 |
| 14 | 747.4 | 752.3 | +5.0 |
| 15 | 788.8 | 797.3 | +8.5 |
| 16 | 793.1 | 810.0 | +16.9 |
| 17 | 841.1 | 858.8 | +17.7 |
| 18 | 862.4 | 882.8 | +20.4 |
| 19 | 888.1 | 907.4 | +19.2 |
| 20 | 951.7 | 959.8 | +8.1 |
| 21 | 978.8 | 988.1 | +9.3 |
| 22 | 979.0 | 1008.8 | +29.8 |
| 23 | 979.2 | 1009.8 | +30.5 |
| 24 | 1061.6 | 1059.3 | -2.3 |
| 25 | 1148.8 | 1149.3 | +0.6 |
| 26 | 1191.6 | 1177.2 | -14.4 |
| 27 | 1206.8 | 1228.2 | +21.3 |
| 28 | 1254.5 | 1257.0 | +2.6 |
| 29 | 1271.5 | 1267.9 | -3.6 |
| 30 | 1321.0 | 1318.4 | -2.6 |
| 31 | 1356.3 | 1363.2 | +6.9 |
| 32 | 1407.1 | 1416.0 | +9.0 |
| 33 | 1417.3 | 1428.0 | +10.6 |
| 34 | 1483.9 | 1497.1 | +13.2 |
| 35 | 1516.7 | 1540.8 | +24.0 |
| 36 | 1561.7 | 1591.9 | +30.2 |
| 37 | 1611.9 | 1654.0 | +42.1 |
| 38 | 1625.2 | 1661.6 | +36.4 |
| 39 | 1680.3 | 1715.6 | +35.2 |
| 40 | 3163.1 | 3207.9 | +44.8 |
| 41 | 3182.0 | 3225.9 | +44.0 |
| 42 | 3192.9 | 3237.1 | +44.2 |
| 43 | 3211.1 | 3253.7 | +42.6 |
| 44 | 3225.6 | 3268.3 | +42.7 |
| 45 | 3744.8 | 3783.6 | +38.8 |
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 21:59:06 → 2026-09-19 22:27:02, 1676 s, peak 3.16 GB, deck 97ed2d67c66b
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest