quinoxaline+CONH2 C9H7N3O

A2_2354759bfb · SMILES NC(=O)c1ccc2nccnc2c1 · InChIKey PPPQPLAZICCCNM-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)

54 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	56.8	89.1	+32.3
2	89.1	107.5	+18.4
3	168.4	179.4	+11.0
4	185.6	194.6	+9.0
5	239.8	258.1	+18.3
6	327.6	332.5	+4.9
7	380.2	389.4	+9.2
8	390.7	419.8	+29.1
9	417.9	431.2	+13.4
10	466.3	480.3	+14.0
11	499.8	508.6	+8.8
12	518.0	529.9	+11.9
13	549.7	553.9	+4.2
14	569.5	589.1	+19.6
15	605.6	613.4	+7.8
16	621.7	626.5	+4.8
17	658.7	673.0	+14.4
18	708.8	718.5	+9.6
19	769.1	781.4	+12.2
20	786.9	796.7	+9.8
21	815.4	830.0	+14.6
22	865.6	880.4	+14.8
23	893.0	908.7	+15.7
24	921.7	930.6	+8.8
25	931.4	945.4	+14.1
26	972.8	983.2	+10.4
27	987.1	1015.9	+28.8
28	1005.9	1024.8	+18.9
29	1056.6	1056.3	-0.3
30	1098.5	1112.7	+14.2
31	1121.9	1136.8	+14.9
32	1161.1	1157.7	-3.4
33	1228.8	1204.9	-23.8
34	1245.0	1256.0	+11.0
35	1289.9	1291.3	+1.3
36	1342.8	1337.6	-5.3
37	1378.0	1396.4	+18.4
38	1397.5	1412.9	+15.4
39	1410.1	1420.1	+10.0
40	1468.9	1482.8	+13.9
41	1490.3	1515.0	+24.7
42	1544.2	1575.3	+31.1
43	1613.5	1649.6	+36.2
44	1619.4	1660.3	+40.9
45	1646.4	1665.6	+19.2
46	1672.6	1712.6	+40.0
47	1786.9	1819.5	+32.7
48	3165.8	3210.2	+44.4
49	3183.2	3226.9	+43.7
50	3211.7	3256.6	+45.0
51	3214.9	3257.8	+42.9
52	3234.4	3277.1	+42.7
53	3584.2	3632.0	+47.8
54	3703.8	3752.4	+48.6

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-09-22, ubuntu-32gb-hel1-11
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| 4 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-hel1-11, 2026-09-22 00:31:52 → 2026-09-22 01:17:18, 2725 s, peak 3.94 GB, deck 97ed2d67c66b
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest