benzene+OH+NH2 C6H7NO

B_0bcbeb9f8c · SMILES Nc1ccccc1O · InChIKey CDAWCLOXVUBKRW-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	58.9	188.7	+129.8
2	204.7	234.8	+30.2
3	277.6	296.0	+18.4
4	331.8	345.8	+14.0
5	441.9	448.7	+6.7
6	447.6	459.8	+12.2
7	556.9	569.3	+12.4
8	567.7	574.3	+6.6
9	587.4	591.3	+3.9
10	720.5	741.0	+20.5
11	751.0	776.6	+25.7
12	761.8	783.9	+22.1
13	784.0	793.2	+9.3
14	862.3	874.3	+12.0
15	863.3	882.0	+18.7
16	883.3	906.5	+23.2
17	927.1	959.0	+31.9
18	969.9	998.1	+28.2
19	1056.8	1067.4	+10.6
20	1127.0	1136.5	+9.5
21	1186.3	1184.1	-2.2
22	1209.8	1224.2	+14.5
23	1211.1	1229.4	+18.3
24	1285.6	1290.6	+5.0
25	1311.4	1311.8	+0.4
26	1339.7	1338.4	-1.3
27	1426.2	1436.5	+10.3
28	1517.6	1533.6	+16.0
29	1545.8	1566.1	+20.2
30	1639.2	1668.4	+29.3
31	1671.2	1707.7	+36.5
32	1692.3	1716.6	+24.2
33	3173.5	3217.7	+44.2
34	3187.6	3230.8	+43.2
35	3206.4	3249.5	+43.2
36	3216.8	3259.5	+42.8
37	3475.4	3527.9	+52.5
38	3514.7	3558.4	+43.7
39	3550.3	3607.6	+57.3

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| 2 cm⁻¹; wb97x max |Δω| 4 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 08:04:43 → 2026-09-26 08:17:22, 759 s, peak 2.2 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest