quinoxaline+Cl C8H5ClN2

A2_2f5e215666 · SMILES Clc1cnc2ccccc2n1 · InChIKey BYHVGQHIAFURIL-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)

42 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	96.7	117.3	+20.7
2	180.1	187.8	+7.6
3	222.1	232.1	+10.0
4	285.0	303.0	+18.0
5	365.4	371.1	+5.7
6	424.5	439.1	+14.6
7	451.6	460.7	+9.1
8	499.2	513.0	+13.7
9	532.4	544.6	+12.2
10	539.6	546.6	+7.0
11	603.1	608.8	+5.7
12	641.6	645.7	+4.1
13	670.3	688.4	+18.1
14	783.2	793.9	+10.7
15	784.0	795.7	+11.8
16	804.0	824.6	+20.6
17	879.6	887.8	+8.2
18	892.2	913.2	+21.0
19	930.3	945.2	+14.9
20	972.9	984.9	+12.0
21	975.5	1007.0	+31.5
22	1004.8	1034.0	+29.2
23	1041.6	1052.9	+11.3
24	1123.9	1112.3	-11.6
25	1156.5	1161.2	+4.8
26	1188.0	1194.2	+6.2
27	1246.4	1243.4	-3.0
28	1283.7	1289.7	+6.0
29	1319.7	1318.4	-1.3
30	1372.0	1382.5	+10.4
31	1405.9	1414.4	+8.5
32	1444.9	1456.4	+11.5
33	1510.6	1529.0	+18.4
34	1541.8	1571.0	+29.2
35	1606.9	1648.0	+41.1
36	1612.2	1654.0	+41.8
37	1670.1	1707.1	+37.0
38	3194.5	3236.6	+42.2
39	3199.3	3243.2	+44.0
40	3206.9	3249.2	+42.3
41	3220.7	3263.4	+42.8
42	3224.5	3267.0	+42.5

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-09-22, ubuntu-32gb-hel1-10
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| 1 cm⁻¹; wb97x max |Δω| 8 cm⁻¹.

Provenance

Releases: layerA2_2026-09-23, layerA2_2026-09-23b, layerA2_2026-09-24
Entered the corpus as: substituted three- and four-ring cores, enumerated from the parents (layer A′) (layer A2)
Run: ubuntu-32gb-hel1-10, 2026-09-21 23:55:13 → 2026-09-22 00:20:40, 1527 s, peak 3.02 GB, deck 97ed2d67c66b
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest