quinazoline C8H6N2
A_d295f2fa80 · SMILES c1ccc2ncncc2c1 · InChIKey JWVCLYRUEFBMGU-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 | 173.8 | 183.7 | +9.8 |
| 2 | 183.0 | 198.1 | +15.0 |
| 3 | 377.9 | 384.4 | +6.5 |
| 4 | 395.2 | 409.2 | +14.0 |
| 5 | 465.8 | 476.4 | +10.6 |
| 6 | 501.3 | 510.6 | +9.3 |
| 7 | 522.5 | 525.9 | +3.4 |
| 8 | 540.9 | 544.9 | +4.1 |
| 9 | 649.1 | 652.0 | +2.9 |
| 10 | 658.0 | 671.2 | +13.3 |
| 11 | 770.9 | 777.3 | +6.4 |
| 12 | 789.6 | 798.5 | +8.9 |
| 13 | 813.1 | 826.4 | +13.3 |
| 14 | 837.0 | 842.5 | +5.4 |
| 15 | 892.4 | 907.0 | +14.6 |
| 16 | 942.5 | 963.2 | +20.8 |
| 17 | 957.4 | 967.9 | +10.5 |
| 18 | 974.2 | 1000.9 | +26.7 |
| 19 | 1004.2 | 1028.5 | +24.4 |
| 20 | 1006.6 | 1032.5 | +26.0 |
| 21 | 1041.5 | 1049.6 | +8.1 |
| 22 | 1115.1 | 1105.5 | -9.6 |
| 23 | 1167.2 | 1166.6 | -0.6 |
| 24 | 1186.7 | 1184.0 | -2.7 |
| 25 | 1251.6 | 1237.9 | -13.7 |
| 26 | 1273.8 | 1282.3 | +8.5 |
| 27 | 1299.0 | 1306.5 | +7.5 |
| 28 | 1360.7 | 1359.0 | -1.8 |
| 29 | 1412.7 | 1418.2 | +5.5 |
| 30 | 1428.4 | 1431.7 | +3.3 |
| 31 | 1453.6 | 1467.1 | +13.4 |
| 32 | 1503.9 | 1517.8 | +13.9 |
| 33 | 1541.9 | 1568.1 | +26.2 |
| 34 | 1614.4 | 1650.2 | +35.8 |
| 35 | 1636.1 | 1669.1 | +33.0 |
| 36 | 1677.6 | 1721.7 | +44.2 |
| 37 | 3147.0 | 3191.7 | +44.7 |
| 38 | 3183.2 | 3226.4 | +43.2 |
| 39 | 3190.3 | 3232.5 | +42.2 |
| 40 | 3194.3 | 3236.8 | +42.5 |
| 41 | 3209.9 | 3252.2 | +42.3 |
| 42 | 3222.5 | 3264.9 | +42.3 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 2 cm⁻¹.
Provenance
- Releases: layerA2_2026-09-23, layerA2_2026-09-23b, layerA2_2026-09-24, layerA_2026-09-22
- Entered the corpus as: parent molecules chosen by hand (benzene, naphthalene, the PAH cores and their relatives) (layer A)
- Run: ubuntu-32gb-hel1-2, 2026-09-19 06:33:52 → 2026-09-19 06:52:33, 1120 s, peak 2.71 GB, deck 97ed2d67c66b
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest