benzene+CH3+Cl+ C7H7Cl

P3c_09978bbd5d · SMILES Cc1cccc(Cl)c1 · InChIKey OSOUNOBYRMOXQQ-UHFFFAOYSA-N

Cheap level done

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)

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	102.0	159.3	+57.3
2	154.2	182.0	+27.8
3	181.7	196.1	+14.4
4	241.1	249.8	+8.6
5	378.6	375.8	-2.8
6	388.4	387.6	-0.8
7	401.5	400.7	-0.7
8	468.2	458.8	-9.4
9	506.1	515.3	+9.2
10	597.8	604.7	+7.0
11	685.0	688.4	+3.4
12	790.6	802.1	+11.5
13	866.5	871.3	+4.8
14	881.0	890.9	+9.8
15	942.8	958.6	+15.8
16	986.6	992.9	+6.3
17	1004.4	1027.5	+23.2
18	1018.9	1029.2	+10.3
19	1048.9	1062.5	+13.7
20	1098.0	1098.8	+0.8
21	1122.5	1108.2	-14.3
22	1162.3	1154.5	-7.9
23	1246.0	1266.6	+20.6
24	1311.7	1305.0	-6.6
25	1396.7	1398.6	+1.9
26	1415.5	1413.0	-2.6
27	1426.0	1444.3	+18.3
28	1456.0	1458.1	+2.1
29	1479.0	1494.1	+15.1
30	1490.9	1497.4	+6.5
31	1546.4	1557.6	+11.2
32	1597.9	1629.2	+31.3
33	3035.4	3071.6	+36.2
34	3084.2	3136.3	+52.1
35	3167.4	3211.2	+43.8
36	3215.7	3254.6	+38.9
37	3234.2	3273.1	+38.9
38	3235.6	3275.8	+40.3
39	3244.5	3283.5	+38.9

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-10-08, ubuntu-32gb-hel1-2
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| 24 cm⁻¹.

Provenance

Releases: none yet
Entered the corpus as: pool 3, chosen by rule (decision 54): cations of finished parents (layer P3c)
Run: ubuntu-32gb-hel1-2, 2026-10-08 18:42:21 → 2026-10-08 19:17:08, 2086 s, peak 1.99 GB, deck 37f37863836d
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest