oxazole+OH C3H3NO2

B_2ef507c033 · SMILES Oc1cnco1 · InChIKey IUNPZDITMZHUQF-UHFFFAOYSA-N

Cheap level done

Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)

21 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	250.3	314.5	+64.2
2	308.6	349.9	+41.3
3	425.5	438.6	+13.2
4	662.3	670.4	+8.1
5	674.6	703.3	+28.7
6	698.8	703.8	+5.0
7	765.5	795.9	+30.5
8	770.2	806.2	+36.1
9	934.2	940.1	+5.8
10	998.7	1010.6	+11.9
11	1115.2	1137.4	+22.2
12	1123.5	1139.8	+16.2
13	1175.3	1199.8	+24.5
14	1282.2	1289.2	+7.0
15	1307.3	1323.0	+15.7
16	1466.3	1488.2	+21.9
17	1580.5	1609.3	+28.8
18	1662.6	1688.8	+26.3
19	3282.6	3322.5	+39.8
20	3307.1	3345.5	+38.4
21	3770.5	3807.3	+36.8

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-10-05, ubuntu-32gb-hel1-2
Correction predicted — not yet: the learned layer is training
Spectrum predicted — not yet: the learned layer is training
Anchored
Validated

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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 22:21:38 → 2026-10-05 22:26:17, 278 s, peak 1.04 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest