benzene+CH3+Cl C7H7Cl

B_09978bbd5d · SMILES Cc1cccc(Cl)c1 · InChIKey OSOUNOBYRMOXQQ-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	28.5	84.4	+55.8
2	179.2	192.9	+13.7
3	216.7	229.1	+12.4
4	233.9	240.4	+6.6
5	387.9	393.5	+5.6
6	414.7	419.1	+4.4
7	444.6	456.2	+11.5
8	524.2	530.6	+6.4
9	536.5	551.2	+14.7
10	694.9	701.7	+6.8
11	695.9	711.2	+15.3
12	788.8	805.3	+16.5
13	865.9	879.0	+13.1
14	886.4	906.6	+20.2
15	906.7	931.7	+25.0
16	975.9	1007.0	+31.1
17	1014.2	1022.0	+7.8
18	1024.9	1027.8	+2.9
19	1075.4	1083.3	+7.9
20	1110.2	1120.7	+10.5
21	1131.1	1136.5	+5.5
22	1202.5	1196.9	-5.6
23	1240.2	1255.3	+15.1
24	1324.4	1298.6	-25.8
25	1353.4	1340.6	-12.8
26	1443.0	1452.9	+9.8
27	1464.5	1479.1	+14.5
28	1518.3	1524.0	+5.7
29	1521.6	1530.9	+9.2
30	1529.7	1543.2	+13.5
31	1631.7	1668.3	+36.7
32	1657.2	1694.9	+37.7
33	3044.2	3079.9	+35.7
34	3102.5	3151.2	+48.7
35	3129.1	3176.4	+47.3
36	3184.1	3227.3	+43.3
37	3201.3	3244.1	+42.9
38	3208.8	3252.1	+43.3
39	3226.3	3268.7	+42.4

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-09-25, ubuntu-32gb-hel1-21
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: layerB_interim_2026-09-25
Entered the corpus as: cores with one or two substituents, enumerated from the parents (layer B)
Run: ubuntu-32gb-hel1-21, 2026-09-25 17:34:03 → 2026-09-25 17:49:05, 900 s, peak 2.38 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest