pyridine+OH+NO2 C5H4N2O3

B_0df05f9cf6 · SMILES O=[N+]([O-])c1cncc(O)c1 · InChIKey GFNBWBJRTVNLMH-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)

36 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	55.9	119.2	+63.3
2	167.7	190.1	+22.3
3	216.4	234.1	+17.7
4	232.6	246.4	+13.8
5	368.3	386.6	+18.3
6	377.0	430.4	+53.4
7	417.9	432.1	+14.2
8	451.3	467.4	+16.2
9	516.5	523.3	+6.8
10	537.3	556.7	+19.4
11	574.8	582.7	+7.9
12	681.7	690.3	+8.6
13	701.5	713.8	+12.3
14	759.1	781.3	+22.2
15	823.3	838.1	+14.9
16	905.0	928.8	+23.8
17	918.5	937.7	+19.2
18	964.0	986.6	+22.7
19	975.8	991.2	+15.4
20	1033.8	1040.7	+6.9
21	1123.0	1141.3	+18.3
22	1176.8	1187.0	+10.1
23	1218.4	1226.0	+7.6
24	1306.5	1311.5	+5.0
25	1345.0	1325.8	-19.1
26	1360.1	1364.0	+3.9
27	1399.5	1445.2	+45.7
28	1499.3	1520.0	+20.7
29	1507.9	1527.8	+19.9
30	1621.9	1652.7	+30.8
31	1641.3	1676.8	+35.5
32	1673.6	1709.0	+35.5
33	3196.5	3239.3	+42.8
34	3228.2	3271.6	+43.4
35	3239.9	3282.3	+42.4
36	3744.4	3783.7	+39.2

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| 2 cm⁻¹; wb97x max |Δω| 4 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 02:14:05 → 2026-09-26 02:32:01, 1075 s, peak 2.58 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest