pyridine+NO2+ethynyl C7H4N2O2

B_1726105aae · SMILES C#Cc1ccnc([N+](=O)[O-])c1 · InChIKey DIGZOGDUQZQNLJ-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	37.9	113.8	+75.9
2	125.8	139.0	+13.2
3	132.0	152.7	+20.7
4	174.4	198.1	+23.7
5	258.9	277.5	+18.6
6	376.3	392.9	+16.6
7	381.8	394.5	+12.7
8	438.1	454.3	+16.1
9	455.1	461.3	+6.2
10	506.6	518.4	+11.8
11	569.3	579.9	+10.5
12	592.4	616.0	+23.6
13	625.5	682.9	+57.4
14	644.2	685.6	+41.4
15	716.5	725.1	+8.6
16	726.2	744.2	+18.0
17	768.5	790.2	+21.6
18	812.7	825.6	+13.0
19	878.4	899.3	+20.9
20	923.1	941.7	+18.6
21	934.8	951.5	+16.7
22	992.8	1019.9	+27.0
23	1013.2	1025.2	+12.0
24	1114.0	1126.4	+12.4
25	1147.1	1157.6	+10.5
26	1253.5	1263.9	+10.4
27	1309.8	1279.1	-30.7
28	1323.5	1329.1	+5.6
29	1399.1	1440.6	+41.6
30	1435.7	1451.0	+15.3
31	1518.9	1537.8	+18.9
32	1589.9	1628.9	+39.0
33	1644.0	1678.8	+34.8
34	1680.5	1714.0	+33.4
35	2234.6	2274.1	+39.5
36	3195.8	3238.3	+42.4
37	3230.9	3272.1	+41.2
38	3272.2	3314.9	+42.7
39	3490.9	3525.4	+34.6

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| 5 cm⁻¹; wb97x max |Δω| 7 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 21:13:58 → 2026-09-26 21:37:20, 1401 s, peak 2.78 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest