pyridine+OH+vinyl C7H7NO

B_03fc7429b1 · SMILES C=Cc1cnccc1O · InChIKey MGOXDZQBADPONK-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)

42 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	95.1	126.1	+30.9
2	142.8	154.9	+12.1
3	225.4	239.0	+13.6
4	269.4	279.2	+9.8
5	348.6	358.2	+9.6
6	410.0	427.2	+17.2
7	425.8	472.9	+47.1
8	511.9	517.5	+5.5
9	521.8	528.9	+7.1
10	572.6	584.9	+12.3
11	620.2	626.2	+5.9
12	682.2	696.8	+14.6
13	770.7	783.3	+12.6
14	787.0	799.6	+12.5
15	849.5	862.5	+13.0
16	872.1	880.1	+8.0
17	944.9	963.3	+18.4
18	947.4	981.0	+33.6
19	983.9	1011.0	+27.0
20	1030.9	1052.8	+21.9
21	1050.0	1056.4	+6.4
22	1083.7	1091.0	+7.2
23	1161.0	1172.8	+11.8
24	1225.9	1224.7	-1.2
25	1249.4	1254.4	+5.0
26	1318.7	1319.3	+0.6
27	1330.3	1331.4	+1.1
28	1351.8	1357.3	+5.5
29	1382.1	1389.0	+6.9
30	1460.3	1473.4	+13.1
31	1472.9	1482.7	+9.8
32	1532.8	1549.9	+17.2
33	1620.7	1656.2	+35.5
34	1661.4	1701.0	+39.6
35	1708.8	1743.0	+34.2
36	3114.0	3161.7	+47.7
37	3169.2	3208.8	+39.5
38	3172.7	3216.2	+43.4
39	3177.8	3221.1	+43.3
40	3224.3	3267.3	+42.9
41	3252.1	3295.8	+43.8
42	3739.7	3779.7	+40.0

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-09-25, ubuntu-32gb-hel1-16
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| 0 cm⁻¹; wb97x max |Δω| 5 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-hel1-16, 2026-09-25 15:10:48 → 2026-09-25 15:28:11, 1042 s, peak 2.45 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest