benzene+NH2+Cl C6H6ClN

B_111f92e06f · SMILES Nc1cccc(Cl)c1 · InChIKey PNPCRKVUWYDDST-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)

36 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	182.7	201.3	+18.6
2	225.3	237.6	+12.3
3	244.2	252.7	+8.5
4	300.0	333.8	+33.9
5	406.0	410.8	+4.8
6	427.4	436.0	+8.6
7	448.4	463.4	+15.0
8	535.9	540.5	+4.6
9	563.6	584.9	+21.3
10	618.7	640.0	+21.3
11	691.6	705.0	+13.4
12	699.4	707.9	+8.6
13	775.0	796.9	+21.9
14	849.3	876.1	+26.9
15	863.1	892.4	+29.2
16	901.8	914.8	+13.0
17	960.1	995.4	+35.3
18	1008.2	1015.9	+7.7
19	1094.7	1104.8	+10.0
20	1105.0	1118.8	+13.8
21	1150.4	1154.6	+4.2
22	1200.4	1196.9	-3.6
23	1307.2	1311.2	+4.0
24	1346.8	1330.2	-16.7
25	1364.4	1356.3	-8.1
26	1498.3	1514.3	+16.0
27	1534.3	1550.2	+15.9
28	1632.8	1668.8	+36.0
29	1661.5	1692.2	+30.7
30	1695.6	1717.4	+21.8
31	3181.2	3224.9	+43.8
32	3200.2	3243.3	+43.2
33	3207.1	3250.9	+43.8
34	3232.9	3275.3	+42.5
35	3554.4	3602.2	+47.8
36	3653.3	3702.7	+49.4

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-09-26, ubuntu-32gb-hel1-18
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| 6 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-hel1-18, 2026-09-26 21:12:50 → 2026-09-26 21:24:13, 683 s, peak 2.14 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest