oxazole+CN C4H2N2O

B_052693bd01 · SMILES N#Cc1cocn1 · InChIKey UEEBKQWDBWDPKD-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)

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	178.5	208.0	+29.5
2	179.5	208.6	+29.1
3	499.8	520.6	+20.7
4	559.9	575.9	+16.0
5	579.0	584.7	+5.7
6	634.9	647.9	+13.1
7	697.6	711.5	+13.9
8	791.1	830.3	+39.3
9	843.8	880.8	+37.0
10	929.8	937.0	+7.2
11	989.5	1001.5	+12.0
12	1091.0	1100.6	+9.6
13	1150.6	1172.4	+21.8
14	1245.9	1246.2	+0.3
15	1276.2	1305.0	+28.9
16	1347.9	1366.0	+18.1
17	1571.6	1599.9	+28.4
18	1598.0	1627.4	+29.4
19	2367.7	2407.3	+39.6
20	3308.9	3346.3	+37.4
21	3325.4	3362.4	+37.0

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-09-25, ubuntu-32gb-hel1-21
Correction predicted — not yet: the learned layer is training
Spectrum predicted — not yet: the learned layer is training
Anchored
Validated

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Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 3 cm⁻¹.

Provenance

Releases: layerB_interim_2026-09-25
Entered the corpus as: cores with one or two substituents, enumerated from the parents (layer B)
Run: ubuntu-32gb-hel1-21, 2026-09-25 12:09:33 → 2026-09-25 12:14:10, 276 s, peak 1.42 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest