pyridine+vinyl+OH C7H7NO

B_0d77d0bfe1 · SMILES C=C(O)c1ccccn1 · InChIKey CLUPMXZISUFRFS-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	71.8	83.5	+11.7
2	156.4	168.4	+12.0
3	244.9	258.1	+13.2
4	388.1	395.3	+7.2
5	402.9	411.1	+8.2
6	429.3	446.0	+16.7
7	487.1	490.2	+3.1
8	586.4	593.9	+7.5
9	606.6	632.7	+26.1
10	624.4	637.6	+13.2
11	645.4	650.8	+5.4
12	724.5	738.1	+13.6
13	762.0	771.8	+9.8
14	783.8	792.5	+8.7
15	800.8	816.5	+15.7
16	822.2	849.7	+27.5
17	899.1	911.2	+12.1
18	976.3	996.0	+19.8
19	993.8	999.8	+6.0
20	1003.2	1027.0	+23.8
21	1016.4	1035.1	+18.7
22	1073.2	1084.2	+11.0
23	1130.0	1137.7	+7.7
24	1164.9	1173.9	+9.0
25	1190.9	1188.1	-2.8
26	1307.5	1281.8	-25.7
27	1325.6	1332.3	+6.7
28	1348.8	1363.7	+14.9
29	1419.8	1436.1	+16.3
30	1475.2	1484.6	+9.4
31	1494.5	1512.8	+18.3
32	1515.7	1534.5	+18.8
33	1626.3	1660.7	+34.5
34	1653.3	1693.5	+40.2
35	1735.8	1768.9	+33.1
36	3182.2	3225.0	+42.8
37	3197.9	3240.5	+42.6
38	3204.3	3242.9	+38.6
39	3220.3	3262.7	+42.4
40	3229.9	3273.6	+43.7
41	3290.1	3334.1	+43.9
42	3515.1	3559.4	+44.4

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-09-26, 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| 6 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-hel1-21, 2026-09-26 00:41:48 → 2026-09-26 01:00:14, 1106 s, peak 2.54 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest