pyridine+COOH+CONH2 C7H6N2O3

B_15207e9ed5 · SMILES NC(=O)c1ncccc1C(=O)O · InChIKey DIABIDLZBNRSPR-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)

48 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	41.5	84.0	+42.6
2	102.2	121.0	+18.9
3	110.4	128.0	+17.6
4	164.5	177.9	+13.4
5	179.9	193.1	+13.2
6	243.3	259.4	+16.1
7	328.4	334.9	+6.5
8	349.2	362.2	+13.0
9	373.1	398.9	+25.8
10	395.4	408.6	+13.2
11	452.6	471.6	+19.0
12	515.8	528.3	+12.5
13	573.8	594.4	+20.5
14	595.5	620.6	+25.1
15	610.8	632.8	+22.1
16	633.0	645.5	+12.5
17	641.7	652.4	+10.7
18	710.9	724.9	+14.1
19	735.3	748.0	+12.7
20	763.6	786.1	+22.5
21	821.3	837.8	+16.5
22	834.6	848.2	+13.6
23	839.0	857.6	+18.6
24	970.9	991.1	+20.2
25	997.8	1028.4	+30.7
26	1081.8	1097.0	+15.2
27	1097.4	1108.5	+11.1
28	1118.6	1133.7	+15.1
29	1157.0	1172.3	+15.3
30	1189.3	1197.7	+8.3
31	1228.3	1251.5	+23.2
32	1286.1	1275.8	-10.3
33	1318.5	1309.2	-9.3
34	1391.8	1411.4	+19.6
35	1400.3	1424.8	+24.5
36	1480.0	1505.7	+25.7
37	1499.3	1522.4	+23.2
38	1614.8	1637.3	+22.5
39	1624.6	1662.6	+38.0
40	1641.1	1682.1	+41.0
41	1797.9	1828.1	+30.3
42	1837.5	1872.7	+35.2
43	3184.3	3227.0	+42.7
44	3209.3	3251.5	+42.2
45	3224.0	3266.1	+42.2
46	3581.3	3629.0	+47.6
47	3685.2	3725.5	+40.3
48	3713.6	3761.2	+47.6

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-09-27, 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| 6 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-hel1-16, 2026-09-27 04:56:25 → 2026-09-27 05:27:52, 1887 s, peak 3.42 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest