quinoxaline+CHO C9H6N2O
A2_32861fe1de · SMILES O=Cc1cnc2ccccc2n1 · InChIKey UJEHWLFUEQHEEZ-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 | 82.9 | 102.2 | +19.3 |
| 2 | 153.0 | 173.7 | +20.8 |
| 3 | 178.8 | 188.9 | +10.1 |
| 4 | 198.8 | 217.3 | +18.5 |
| 5 | 300.3 | 309.7 | +9.4 |
| 6 | 359.6 | 364.0 | +4.4 |
| 7 | 422.6 | 437.4 | +14.9 |
| 8 | 442.0 | 448.7 | +6.7 |
| 9 | 500.4 | 513.4 | +13.0 |
| 10 | 517.7 | 532.2 | +14.4 |
| 11 | 540.2 | 545.0 | +4.8 |
| 12 | 614.2 | 617.3 | +3.1 |
| 13 | 626.4 | 631.5 | +5.1 |
| 14 | 665.4 | 681.8 | +16.4 |
| 15 | 770.0 | 777.6 | +7.7 |
| 16 | 781.9 | 791.2 | +9.3 |
| 17 | 785.3 | 796.3 | +11.0 |
| 18 | 814.3 | 831.1 | +16.8 |
| 19 | 898.9 | 911.9 | +13.0 |
| 20 | 904.3 | 916.4 | +12.1 |
| 21 | 958.2 | 978.3 | +20.0 |
| 22 | 980.4 | 1004.6 | +24.2 |
| 23 | 998.8 | 1008.7 | +9.9 |
| 24 | 1008.0 | 1035.8 | +27.8 |
| 25 | 1030.1 | 1046.3 | +16.2 |
| 26 | 1039.9 | 1048.7 | +8.9 |
| 27 | 1154.3 | 1148.3 | -6.1 |
| 28 | 1173.5 | 1159.0 | -14.6 |
| 29 | 1233.4 | 1235.9 | +2.5 |
| 30 | 1256.8 | 1245.6 | -11.2 |
| 31 | 1302.1 | 1305.0 | +2.9 |
| 32 | 1325.7 | 1340.4 | +14.7 |
| 33 | 1367.3 | 1378.3 | +10.9 |
| 34 | 1400.8 | 1409.1 | +8.3 |
| 35 | 1414.7 | 1419.3 | +4.5 |
| 36 | 1455.5 | 1467.3 | +11.7 |
| 37 | 1513.9 | 1532.4 | +18.5 |
| 38 | 1546.9 | 1575.6 | +28.7 |
| 39 | 1602.3 | 1642.9 | +40.6 |
| 40 | 1618.4 | 1659.1 | +40.7 |
| 41 | 1670.5 | 1706.8 | +36.4 |
| 42 | 1806.1 | 1840.3 | +34.2 |
| 43 | 2964.4 | 3014.6 | +50.2 |
| 44 | 3194.9 | 3236.8 | +41.9 |
| 45 | 3202.6 | 3246.1 | +43.5 |
| 46 | 3207.1 | 3249.1 | +42.0 |
| 47 | 3220.2 | 3262.7 | +42.5 |
| 48 | 3224.3 | 3266.6 | +42.3 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 4 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-hel1-9, 2026-09-23 03:01:53 → 2026-09-23 03:36:48, 2094 s, peak 3.48 GB, deck 97ed2d67c66b
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest