naphthalene+Cl C10H7Cl

B_16116c90de · SMILES Clc1cccc2ccccc12 · InChIKey JTPNRXUCIXHOKM-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)

48 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	117.6	132.0	+14.4
2	176.6	188.7	+12.1
3	221.0	227.4	+6.3
4	239.1	247.4	+8.3
5	391.6	396.1	+4.4
6	418.4	432.2	+13.9
7	430.6	436.9	+6.3
8	478.9	488.7	+9.9
9	523.7	527.8	+4.2
10	544.9	548.7	+3.8
11	553.4	566.0	+12.6
12	629.8	646.4	+16.7
13	678.0	683.6	+5.6
14	748.9	757.6	+8.7
15	785.9	800.5	+14.7
16	803.5	808.1	+4.6
17	810.6	825.0	+14.4
18	837.1	847.6	+10.5
19	878.4	899.2	+20.8
20	911.0	935.7	+24.7
21	959.6	989.1	+29.5
22	975.3	992.0	+16.8
23	976.0	1006.1	+30.1
24	995.1	1023.6	+28.5
25	1055.7	1063.0	+7.4
26	1094.7	1100.4	+5.6
27	1167.4	1164.6	-2.7
28	1184.4	1176.8	-7.6
29	1195.4	1195.8	+0.4
30	1230.8	1237.8	+7.1
31	1248.9	1242.1	-6.9
32	1289.8	1298.2	+8.3
33	1385.7	1370.6	-15.1
34	1404.6	1413.6	+9.0
35	1425.2	1429.8	+4.5
36	1484.6	1496.2	+11.6
37	1504.5	1519.4	+14.9
38	1558.6	1587.1	+28.5
39	1620.0	1654.9	+34.9
40	1654.2	1680.5	+26.4
41	1682.1	1727.6	+45.5
42	3181.4	3225.0	+43.6
43	3187.5	3230.5	+43.0
44	3194.1	3236.9	+42.8
45	3205.9	3248.6	+42.7
46	3208.3	3250.9	+42.6
47	3224.8	3267.2	+42.4
48	3229.3	3273.2	+43.9

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-09-28, ubuntu-32gb-hel1-14
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| 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-hel1-14, 2026-09-27 23:46:13 → 2026-09-28 00:21:23, 2109 s, peak 3.48 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest