oxazole+CHO C4H3NO2
B_0f265bbf9e · SMILES O=Cc1cocn1 · InChIKey JBWIIXBEPINWPB-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)
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 | 148.1 | 179.3 | +31.2 |
| 2 | 201.0 | 214.0 | +13.0 |
| 3 | 264.4 | 280.8 | +16.4 |
| 4 | 501.7 | 506.7 | +5.0 |
| 5 | 631.1 | 644.0 | +12.9 |
| 6 | 674.5 | 687.1 | +12.6 |
| 7 | 763.9 | 772.1 | +8.2 |
| 8 | 805.3 | 843.4 | +38.2 |
| 9 | 844.1 | 875.9 | +31.8 |
| 10 | 925.7 | 933.6 | +7.9 |
| 11 | 1009.1 | 1021.5 | +12.5 |
| 12 | 1030.3 | 1049.1 | +18.8 |
| 13 | 1085.0 | 1096.8 | +11.8 |
| 14 | 1144.0 | 1164.5 | +20.5 |
| 15 | 1244.7 | 1246.8 | +2.1 |
| 16 | 1273.2 | 1298.2 | +25.0 |
| 17 | 1355.0 | 1370.8 | +15.7 |
| 18 | 1434.8 | 1444.5 | +9.6 |
| 19 | 1571.7 | 1600.3 | +28.7 |
| 20 | 1600.6 | 1631.5 | +30.9 |
| 21 | 1800.0 | 1833.7 | +33.7 |
| 22 | 2966.1 | 3014.4 | +48.3 |
| 23 | 3304.8 | 3342.7 | +37.8 |
| 24 | 3327.3 | 3364.6 | +37.3 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 5 cm⁻¹.
Provenance
- Releases: none yet
- Entered the corpus as: cores with one or two substituents, enumerated from the parents (layer B)
- Run: ubuntu-32gb-hel1-14, 2026-09-27 17:09:39 → 2026-09-27 17:15:18, 338 s, peak 1.51 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest