oxazole+CONH2 C4H4N2O2
B_07e6c03ae6 · SMILES NC(=O)c1cnco1 · InChIKey MXNFUCNDPLBTMF-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)
30 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 | 77.5 | 113.4 | +36.0 |
| 2 | 108.6 | 202.5 | +93.8 |
| 3 | 187.4 | 203.4 | +16.0 |
| 4 | 188.2 | 235.6 | +47.4 |
| 5 | 401.5 | 407.6 | +6.1 |
| 6 | 496.8 | 503.0 | +6.2 |
| 7 | 542.5 | 561.1 | +18.6 |
| 8 | 638.4 | 654.5 | +16.1 |
| 9 | 659.8 | 667.7 | +8.0 |
| 10 | 667.2 | 679.9 | +12.8 |
| 11 | 761.9 | 778.9 | +16.9 |
| 12 | 831.0 | 862.4 | +31.4 |
| 13 | 892.4 | 915.0 | +22.5 |
| 14 | 934.8 | 939.9 | +5.1 |
| 15 | 972.9 | 983.1 | +10.3 |
| 16 | 1093.5 | 1108.4 | +14.9 |
| 17 | 1123.7 | 1133.9 | +10.3 |
| 18 | 1145.8 | 1164.3 | +18.5 |
| 19 | 1181.0 | 1202.3 | +21.3 |
| 20 | 1258.9 | 1260.6 | +1.7 |
| 21 | 1353.1 | 1374.5 | +21.4 |
| 22 | 1389.3 | 1415.8 | +26.5 |
| 23 | 1536.3 | 1562.7 | +26.3 |
| 24 | 1627.6 | 1646.5 | +18.8 |
| 25 | 1650.3 | 1684.1 | +33.8 |
| 26 | 1792.4 | 1821.6 | +29.2 |
| 27 | 3297.7 | 3336.2 | +38.5 |
| 28 | 3302.0 | 3340.2 | +38.1 |
| 29 | 3601.5 | 3648.4 | +47.0 |
| 30 | 3730.1 | 3777.4 | +47.3 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 3 cm⁻¹; wb97x max |Δω| 11 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 14:27:13 → 2026-09-27 14:36:45, 571 s, peak 1.83 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest