quinoxaline+NO2 C8H5N3O2

A2_3020175511 · SMILES O=[N+]([O-])c1cccc2nccnc12 · InChIKey WZBOWHSZOCPDMB-UHFFFAOYSA-N

Cheap level done imaginary mode confirmedanalytic check agrees

Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)

48 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	-59.6	86.7	+146.3
2	101.6	125.3	+23.7
3	148.4	156.6	+8.2
4	177.8	194.6	+16.8
5	186.9	205.2	+18.3
6	343.6	349.7	+6.1
7	362.2	378.2	+16.0
8	424.0	434.2	+10.2
9	467.2	480.8	+13.6
10	477.4	491.9	+14.5
11	532.1	538.1	+6.1
12	558.2	563.0	+4.7
13	605.3	619.8	+14.5
14	651.5	658.2	+6.7
15	684.6	701.2	+16.6
16	730.9	755.9	+25.0
17	782.3	797.2	+14.9
18	807.7	824.4	+16.7
19	841.7	849.6	+7.8
20	844.0	861.6	+17.7
21	888.9	904.8	+15.9
22	909.5	921.6	+12.2
23	928.5	951.5	+23.0
24	991.3	1017.3	+26.0
25	992.7	1024.3	+31.6
26	1026.4	1036.4	+10.0
27	1059.7	1067.0	+7.3
28	1088.8	1098.3	+9.5
29	1179.2	1168.6	-10.6
30	1236.4	1231.7	-4.7
31	1253.5	1252.2	-1.3
32	1274.0	1280.7	+6.7
33	1341.7	1335.7	-6.0
34	1389.2	1398.2	+9.0
35	1425.4	1435.5	+10.2
36	1441.8	1461.0	+19.3
37	1455.5	1482.6	+27.1
38	1515.2	1539.7	+24.5
39	1540.2	1574.9	+34.8
40	1616.8	1657.0	+40.2
41	1624.1	1664.6	+40.5
42	1662.6	1690.0	+27.4
43	1670.8	1708.9	+38.1
44	3174.3	3218.1	+43.8
45	3191.4	3234.4	+43.0
46	3207.4	3249.2	+41.8
47	3221.2	3263.2	+42.0
48	3229.0	3271.0	+42.0

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-09-21, ubuntu-32gb-hel1-12
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: substituted three- and four-ring cores, enumerated from the parents (layer A′) (layer A2)
Run: ubuntu-32gb-hel1-12, 2026-09-21 21:12:28 → 2026-09-21 21:49:51, 2243 s, peak 3.69 GB, deck 97ed2d67c66b
Imaginary modes: B3LYP 1, ωB97X 0
Source files: corpus factory · manifest