pyridine+CHO+NO2 C6H4N2O3

B_09bb577c8d · SMILES O=Cc1ccc([N+](=O)[O-])nc1 · InChIKey FJIUIBAOGRIIDR-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	30.7	95.4	+64.7
2	78.5	107.5	+29.0
3	158.6	179.4	+20.9
4	164.8	191.9	+27.2
5	273.7	289.7	+16.0
6	294.2	310.6	+16.4
7	338.8	346.5	+7.7
8	420.8	434.4	+13.6
9	481.2	495.9	+14.7
10	505.5	514.6	+9.1
11	542.8	553.1	+10.3
12	642.0	647.2	+5.2
13	694.7	715.5	+20.7
14	714.0	724.2	+10.2
15	778.5	797.9	+19.4
16	827.9	842.8	+14.8
17	882.7	898.8	+16.1
18	883.5	898.9	+15.5
19	955.4	967.6	+12.3
20	1014.3	1037.3	+23.0
21	1036.6	1047.9	+11.3
22	1040.1	1058.6	+18.5
23	1130.6	1137.3	+6.7
24	1164.5	1181.7	+17.2
25	1231.6	1249.6	+18.0
26	1323.5	1303.1	-20.4
27	1357.9	1344.2	-13.7
28	1396.1	1416.2	+20.1
29	1403.9	1441.3	+37.5
30	1454.6	1464.3	+9.7
31	1508.6	1526.6	+17.9
32	1629.8	1663.0	+33.1
33	1639.3	1683.5	+44.2
34	1679.4	1710.4	+31.0
35	1806.1	1840.9	+34.8
36	2943.4	2992.1	+48.7
37	3179.3	3221.8	+42.4
38	3226.1	3268.0	+41.9
39	3266.9	3309.1	+42.2

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-09-25, ubuntu-32gb-hel1-21
Correction predicted — not yet: the learned layer is training
Spectrum predicted — not yet: the learned layer is training
Anchored
Validated

Request a run

Not available on this site yet: the pipeline (a molecule in, its spectrum and certificate out) runs on the project's own computer, with three of the four mode families licensed at the DFT stand-in level. Sign-in will be needed only to request runs; reading stays open.

Notify me when this molecule climbs the ladder: open a GitHub issue — you are subscribed to it and we close it with a link when the page changes. No e-mail address is stored by this site.

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 3 cm⁻¹; wb97x max |Δω| 7 cm⁻¹.

Provenance

Releases: layerB_interim_2026-09-25
Entered the corpus as: cores with one or two substituents, enumerated from the parents (layer B)
Run: ubuntu-32gb-hel1-21, 2026-09-25 17:49:05 → 2026-09-25 18:12:26, 1401 s, peak 2.8 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest