pyridine+CHO+NO2 C6H4N2O3

B_1aa50190d8 · SMILES O=Cc1ccc([N+](=O)[O-])cn1 · InChIKey NBHKYBWIGBFSRE-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	52.1	95.7	+43.6
2	79.6	118.8	+39.2
3	163.8	184.1	+20.2
4	169.2	200.0	+30.8
5	271.0	286.4	+15.5
6	288.1	308.5	+20.4
7	351.9	359.7	+7.8
8	429.6	444.6	+15.0
9	472.6	489.0	+16.4
10	515.3	524.6	+9.3
11	552.1	561.8	+9.8
12	636.0	642.2	+6.2
13	708.3	718.1	+9.9
14	724.0	746.3	+22.4
15	759.9	778.3	+18.3
16	825.6	840.2	+14.6
17	884.3	899.6	+15.3
18	884.9	900.9	+16.0
19	971.4	998.8	+27.4
20	1017.1	1037.6	+20.5
21	1035.7	1045.8	+10.1
22	1036.4	1056.5	+20.1
23	1132.5	1138.7	+6.2
24	1156.7	1175.2	+18.5
25	1244.0	1252.1	+8.1
26	1303.7	1307.6	+3.9
27	1341.3	1315.4	-25.8
28	1396.7	1407.7	+11.0
29	1400.7	1445.6	+44.9
30	1435.6	1452.4	+16.8
31	1506.0	1528.0	+22.0
32	1614.3	1644.1	+29.8
33	1633.9	1678.5	+44.6
34	1668.8	1701.2	+32.4
35	1811.8	1846.7	+34.9
36	2984.9	3033.2	+48.3
37	3232.9	3275.4	+42.5
38	3234.5	3276.9	+42.4
39	3251.6	3293.6	+42.0

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-09-28, ubuntu-32gb-hel1-14
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| 8 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-hel1-14, 2026-09-28 04:25:15 → 2026-09-28 04:49:19, 1443 s, peak 2.78 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest