oxazole+F C3H2FNO
B_06330dd31f · SMILES Fc1cnco1 · InChIKey RCMWVFZEQLWQDG-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
18 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 | 304.1 | 320.9 | +16.8 |
| 2 | 432.9 | 441.8 | +8.8 |
| 3 | 645.3 | 669.4 | +24.1 |
| 4 | 665.9 | 679.1 | +13.2 |
| 5 | 681.7 | 685.2 | +3.5 |
| 6 | 785.4 | 817.5 | +32.1 |
| 7 | 812.1 | 839.5 | +27.4 |
| 8 | 927.7 | 933.1 | +5.4 |
| 9 | 1004.3 | 1015.2 | +10.9 |
| 10 | 1115.7 | 1133.5 | +17.8 |
| 11 | 1121.4 | 1141.0 | +19.5 |
| 12 | 1260.3 | 1263.0 | +2.7 |
| 13 | 1293.5 | 1310.5 | +17.0 |
| 14 | 1394.2 | 1415.7 | +21.5 |
| 15 | 1570.0 | 1598.2 | +28.2 |
| 16 | 1691.6 | 1716.1 | +24.6 |
| 17 | 3305.7 | 3344.1 | +38.4 |
| 18 | 3309.1 | 3347.3 | +38.2 |
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 19:19:47 → 2026-10-05 19:23:27, 220 s, peak 0.96 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest