benzene+NH2+NH2 C6H8N2

B_0ec10fe103 · SMILES Nc1ccccc1N · InChIKey GEYOCULIXLDCMW-UHFFFAOYSA-N

Cheap level done imaginary mode, second route pending

finite-difference Hessian noisy

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹). The finite-difference Hessian and the analytic Hessian of the same geometry differ by more than 15 cm⁻¹ on at least one frequency; the numerical route is the noisy one.

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	-225.3	-199.0	+26.3
2	182.1	194.6	+12.5
3	252.5	273.3	+20.8
4	295.9	310.9	+15.0
5	346.4	351.8	+5.4
6	439.7	445.4	+5.7
7	457.4	469.1	+11.7
8	526.2	531.8	+5.6
9	553.8	568.4	+14.5
10	600.4	604.3	+3.9
11	654.3	671.6	+17.4
12	719.6	734.3	+14.7
13	725.6	744.0	+18.3
14	757.8	775.5	+17.7
15	778.2	788.9	+10.7
16	840.8	863.5	+22.7
17	872.1	880.0	+7.9
18	896.2	932.4	+36.2
19	941.8	979.7	+38.0
20	1065.4	1076.7	+11.3
21	1070.3	1081.4	+11.1
22	1140.5	1144.0	+3.6
23	1186.5	1186.1	-0.4
24	1191.5	1189.4	-2.1
25	1277.0	1295.6	+18.6
26	1323.4	1327.3	+3.9
27	1358.2	1361.9	+3.7
28	1389.0	1366.3	-22.7
29	1511.5	1525.2	+13.7
30	1560.6	1579.6	+19.0
31	1653.0	1677.8	+24.8
32	1653.8	1686.9	+33.1
33	1694.5	1720.6	+26.2
34	1719.7	1733.9	+14.2
35	3162.9	3207.6	+44.8
36	3165.6	3210.4	+44.8
37	3191.5	3235.0	+43.5
38	3208.4	3251.6	+43.2
39	3516.3	3569.2	+52.9
40	3523.4	3574.0	+50.7
41	3614.2	3666.4	+52.2
42	3614.7	3666.6	+51.9

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-09-26, ubuntu-32gb-hel1-16
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| 0 cm⁻¹; wb97x max |Δω| 17 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-hel1-16, 2026-09-26 16:44:06 → 2026-09-26 16:57:56, 830 s, peak 2.31 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 1, ωB97X 1
Source files: corpus factory · manifest