pyridine+OH+COOH C6H5NO3

B_0e0ea76dcf · SMILES O=C(O)c1cc(O)ccn1 · InChIKey MXXLHBCSVDDTIX-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)

39 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	59.7	92.3	+32.6
2	152.8	172.0	+19.2
3	189.2	202.4	+13.2
4	234.2	248.9	+14.7
5	356.9	364.3	+7.4
6	414.6	424.5	+9.9
7	422.9	448.4	+25.6
8	432.5	486.1	+53.6
9	514.2	520.0	+5.8
10	547.4	552.8	+5.4
11	552.6	574.9	+22.3
12	655.9	672.0	+16.1
13	660.5	689.4	+28.9
14	734.8	755.9	+21.1
15	771.0	779.4	+8.5
16	797.9	815.8	+18.0
17	862.7	878.9	+16.3
18	899.8	923.9	+24.1
19	947.4	958.2	+10.7
20	986.1	1012.3	+26.2
21	1012.4	1023.1	+10.8
22	1110.1	1116.8	+6.6
23	1140.8	1152.8	+12.0
24	1207.8	1221.0	+13.2
25	1220.3	1249.2	+28.9
26	1312.6	1314.6	+2.0
27	1340.1	1333.7	-6.4
28	1371.4	1373.5	+2.1
29	1414.9	1435.2	+20.4
30	1482.4	1509.1	+26.7
31	1529.4	1551.0	+21.6
32	1642.1	1682.1	+40.1
33	1654.6	1688.7	+34.1
34	1814.3	1848.4	+34.1
35	3180.9	3223.8	+42.9
36	3212.8	3257.1	+44.3
37	3228.5	3270.8	+42.4
38	3690.6	3730.2	+39.6
39	3737.6	3776.8	+39.3

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-09-27, 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| 5 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, 2026-09-27 20:07:21 → 2026-09-27 20:25:23, 1081 s, peak 2.5 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest