oxazole+NO2 C3H2N2O3
B_08ceb5ae9d · SMILES O=[N+]([O-])c1cnco1 · InChIKey GBPZYVQUWBLGBF-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
24 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 | 85.4 | 134.8 | +49.5 |
| 2 | 202.3 | 224.6 | +22.4 |
| 3 | 223.4 | 247.2 | +23.8 |
| 4 | 440.3 | 449.3 | +9.0 |
| 5 | 534.5 | 544.6 | +10.1 |
| 6 | 605.1 | 625.8 | +20.7 |
| 7 | 656.5 | 665.1 | +8.6 |
| 8 | 750.7 | 778.3 | +27.5 |
| 9 | 827.1 | 843.4 | +16.3 |
| 10 | 852.9 | 877.4 | +24.5 |
| 11 | 899.3 | 927.0 | +27.8 |
| 12 | 933.7 | 939.6 | +5.9 |
| 13 | 989.5 | 1000.9 | +11.4 |
| 14 | 1122.0 | 1134.4 | +12.4 |
| 15 | 1163.6 | 1182.1 | +18.5 |
| 16 | 1244.3 | 1267.6 | +23.3 |
| 17 | 1267.2 | 1271.3 | +4.1 |
| 18 | 1368.1 | 1392.7 | +24.6 |
| 19 | 1409.7 | 1455.9 | +46.2 |
| 20 | 1524.2 | 1548.4 | +24.2 |
| 21 | 1600.8 | 1633.7 | +32.9 |
| 22 | 1647.3 | 1674.5 | +27.2 |
| 23 | 3306.6 | 3343.8 | +37.2 |
| 24 | 3311.2 | 3348.6 | +37.4 |
Provenance
- Releases: none yet
- Entered the corpus as: cores with one or two substituents, enumerated from the parents (layer B)
- Run: ubuntu-32gb-hel1-2, 2026-10-05 19:23:27 → 2026-10-05 19:30:56, 448 s, peak 1.39 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest