oxazole+Cl C3H2ClNO

B_2a0d775b59 · SMILES Clc1cocn1 · InChIKey AIMLUMURKMKXLV-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	255.1	278.2	+23.0
2	316.7	327.5	+10.8
3	488.4	493.6	+5.3
4	628.9	643.5	+14.6
5	680.3	697.7	+17.4
6	740.3	779.7	+39.4
7	826.3	872.8	+46.5
8	929.9	937.1	+7.2
9	966.2	978.4	+12.2
10	1091.3	1099.0	+7.7
11	1150.3	1175.6	+25.3
12	1199.3	1220.2	+20.9
13	1250.8	1259.8	+9.0
14	1349.6	1370.9	+21.4
15	1552.9	1578.9	+26.0
16	1588.8	1619.5	+30.8
17	3304.8	3343.0	+38.2
18	3334.6	3372.3	+37.6

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 23:42:37 → 2026-10-05 23:46:27, 229 s, peak 0.99 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest