pyridine+NO2+ethynyl C7H4N2O2

B_150f45ea84 · SMILES C#Cc1cnccc1[N+](=O)[O-] · InChIKey HHAPVMGMALGION-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	28.6	112.4	+83.7
2	121.8	141.2	+19.3
3	155.5	171.3	+15.8
4	185.6	205.3	+19.8
5	249.1	271.2	+22.1
6	361.9	374.6	+12.7
7	366.8	382.7	+15.9
8	427.2	442.1	+14.9
9	469.2	483.0	+13.7
10	543.5	551.3	+7.8
11	577.0	592.9	+15.9
12	598.0	610.4	+12.4
13	624.4	672.4	+48.0
14	635.7	680.0	+44.2
15	688.3	698.0	+9.7
16	710.8	730.8	+20.0
17	780.8	801.3	+20.6
18	799.0	809.3	+10.3
19	870.6	889.5	+18.9
20	874.5	890.6	+16.1
21	953.1	971.8	+18.6
22	993.3	1025.2	+31.9
23	1082.0	1094.8	+12.8
24	1124.3	1141.1	+16.8
25	1218.8	1210.1	-8.7
26	1234.8	1252.9	+18.0
27	1285.4	1268.9	-16.5
28	1336.8	1338.0	+1.1
29	1394.2	1440.4	+46.1
30	1437.1	1452.0	+14.9
31	1515.1	1535.4	+20.3
32	1592.9	1632.0	+39.0
33	1627.6	1662.1	+34.5
34	1669.6	1705.7	+36.1
35	2227.5	2267.7	+40.2
36	3197.4	3240.1	+42.6
37	3200.2	3242.5	+42.3
38	3259.3	3301.9	+42.6
39	3492.9	3526.5	+33.6

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-09-28, 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| 6 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-hel1-21, 2026-09-28 08:08:10 → 2026-09-28 08:31:15, 1384 s, peak 2.76 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest