pyridine+OH+CONH2 C6H6N2O2

B_05ad14fc69 · SMILES NC(=O)c1ncccc1O · InChIKey VIHUZJYFQOEUMI-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	98.3	121.3	+23.0
2	141.8	156.5	+14.7
3	256.4	271.0	+14.5
4	261.6	277.4	+15.8
5	306.3	362.6	+56.3
6	377.1	388.1	+11.0
7	440.5	445.8	+5.4
8	451.4	468.6	+17.2
9	514.8	526.1	+11.3
10	552.7	567.2	+14.5
11	580.3	584.4	+4.1
12	637.6	648.4	+10.8
13	646.5	669.2	+22.8
14	717.5	734.2	+16.7
15	740.5	752.3	+11.8
16	799.1	817.2	+18.1
17	821.9	834.7	+12.8
18	838.7	865.0	+26.3
19	881.8	889.1	+7.3
20	932.2	953.0	+20.8
21	987.1	1014.4	+27.2
22	1076.9	1087.5	+10.5
23	1101.6	1116.9	+15.3
24	1136.6	1148.7	+12.1
25	1166.0	1165.3	-0.7
26	1271.4	1267.9	-3.5
27	1308.6	1299.8	-8.8
28	1360.1	1364.3	+4.2
29	1402.6	1414.0	+11.5
30	1455.2	1489.0	+33.8
31	1507.0	1526.0	+19.0
32	1521.4	1544.0	+22.5
33	1607.6	1631.6	+24.0
34	1642.0	1674.4	+32.4
35	1651.1	1687.2	+36.1
36	1752.8	1779.2	+26.4
37	3184.8	3227.7	+42.9
38	3206.2	3249.0	+42.8
39	3223.0	3265.3	+42.4
40	3236.0	3278.2	+42.2
41	3584.3	3631.1	+46.8
42	3722.4	3769.4	+47.1

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-09-25, ubuntu-32gb-hel1-18
Correction predicted — not yet: the learned layer is training
Spectrum predicted — not yet: the learned layer is training
Anchored
Validated

Request a run

Not available on this site yet: the pipeline (a molecule in, its spectrum and certificate out) runs on the project's own computer, with three of the four mode families licensed at the DFT stand-in level. Sign-in will be needed only to request runs; reading stays open.

Notify me when this molecule climbs the ladder: open a GitHub issue — you are subscribed to it and we close it with a link when the page changes. No e-mail address is stored by this site.

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 7 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-hel1-18, 2026-09-25 18:21:03 → 2026-09-25 18:41:47, 1243 s, peak 2.67 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest