quinoxaline+F C8H5FN2
A2_06067133dc · SMILES Fc1cccc2nccnc12 · InChIKey DSCYVCLBSVVQDH-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)
42 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 | 137.8 | 146.4 | +8.7 |
| 2 | 183.1 | 203.9 | +20.8 |
| 3 | 267.4 | 278.5 | +11.2 |
| 4 | 277.9 | 283.5 | +5.6 |
| 5 | 442.9 | 457.7 | +14.8 |
| 6 | 475.9 | 482.5 | +6.5 |
| 7 | 477.8 | 490.0 | +12.2 |
| 8 | 486.3 | 492.1 | +5.8 |
| 9 | 563.9 | 570.3 | +6.5 |
| 10 | 579.0 | 581.4 | +2.4 |
| 11 | 588.0 | 602.8 | +14.8 |
| 12 | 652.3 | 670.0 | +17.7 |
| 13 | 712.5 | 720.6 | +8.1 |
| 14 | 779.3 | 793.2 | +14.0 |
| 15 | 829.7 | 840.5 | +10.8 |
| 16 | 835.6 | 850.9 | +15.3 |
| 17 | 885.4 | 903.2 | +17.8 |
| 18 | 911.3 | 927.3 | +16.0 |
| 19 | 918.6 | 937.0 | +18.4 |
| 20 | 983.7 | 1010.7 | +27.0 |
| 21 | 986.7 | 1015.2 | +28.5 |
| 22 | 1048.2 | 1047.3 | -0.9 |
| 23 | 1082.4 | 1094.8 | +12.3 |
| 24 | 1107.0 | 1119.5 | +12.5 |
| 25 | 1186.5 | 1175.7 | -10.8 |
| 26 | 1247.9 | 1228.0 | -19.9 |
| 27 | 1264.1 | 1274.3 | +10.2 |
| 28 | 1294.5 | 1299.3 | +4.8 |
| 29 | 1345.0 | 1346.0 | +1.0 |
| 30 | 1389.7 | 1399.3 | +9.7 |
| 31 | 1431.5 | 1443.9 | +12.5 |
| 32 | 1452.3 | 1461.8 | +9.5 |
| 33 | 1524.9 | 1546.9 | +22.0 |
| 34 | 1546.6 | 1582.2 | +35.6 |
| 35 | 1619.1 | 1660.7 | +41.6 |
| 36 | 1625.6 | 1662.3 | +36.7 |
| 37 | 1676.0 | 1712.8 | +36.8 |
| 38 | 3166.3 | 3210.7 | +44.5 |
| 39 | 3183.9 | 3227.6 | +43.6 |
| 40 | 3203.2 | 3245.2 | +42.0 |
| 41 | 3223.9 | 3266.2 | +42.3 |
| 42 | 3229.0 | 3271.3 | +42.3 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 5 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, 2026-09-20 00:24:24 → 2026-09-20 00:48:52, 1467 s, peak 3.0 GB, deck 97ed2d67c66b
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest