pyridine+OH+CONH2 C6H6N2O2

B_0f05a446c3 · SMILES NC(=O)c1cnccc1O · InChIKey UDTVJEZIOILIRG-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	62.5	92.0	+29.5
2	144.5	159.9	+15.4
3	245.9	259.6	+13.7
4	254.4	273.0	+18.6
5	296.9	328.4	+31.6
6	386.2	393.6	+7.3
7	390.3	409.8	+19.6
8	440.9	445.1	+4.2
9	508.8	517.1	+8.2
10	555.9	569.2	+13.3
11	563.0	573.0	+10.0
12	564.6	582.4	+17.8
13	666.9	678.0	+11.1
14	730.7	748.5	+17.8
15	761.5	771.5	+9.9
16	784.0	801.5	+17.6
17	846.5	867.7	+21.2
18	865.3	887.7	+22.4
19	880.2	891.4	+11.3
20	929.3	954.3	+25.0
21	994.5	1022.1	+27.6
22	1066.2	1079.9	+13.7
23	1099.2	1111.2	+12.0
24	1147.2	1156.7	+9.5
25	1224.1	1232.8	+8.6
26	1275.4	1265.5	-9.9
27	1331.5	1326.5	-5.0
28	1379.1	1383.5	+4.5
29	1423.8	1440.5	+16.7
30	1464.5	1481.6	+17.0
31	1467.5	1494.6	+27.0
32	1535.2	1553.1	+17.9
33	1629.2	1651.8	+22.7
34	1643.7	1672.7	+29.0
35	1665.5	1697.6	+32.0
36	1740.6	1769.0	+28.3
37	3149.2	3197.3	+48.1
38	3180.8	3223.9	+43.1
39	3218.5	3255.4	+36.9
40	3228.0	3270.5	+42.6
41	3599.9	3646.3	+46.4
42	3723.4	3771.2	+47.7

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-09-26, ubuntu-32gb-hel1-18
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| 9 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-hel1-18, 2026-09-26 15:48:02 → 2026-09-26 16:08:12, 1210 s, peak 2.64 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest