naphthalene+Cl+Cl C10H6Cl2

B_5629d4b698 · SMILES Clc1ccc2cc(Cl)ccc2c1 · InChIKey YCFUHBHONRJFHI-UHFFFAOYSA-N

Cheap level done

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	63.6	78.5	+14.9
2	166.4	174.6	+8.3
3	178.3	188.8	+10.5
4	184.1	194.6	+10.5
5	258.3	263.6	+5.3
6	328.9	334.4	+5.5
7	338.1	355.0	+16.8
8	406.1	420.0	+13.9
9	429.7	436.7	+7.0
10	460.6	466.3	+5.7
11	487.3	496.6	+9.4
12	529.4	533.7	+4.3
13	541.0	554.9	+13.9
14	643.1	661.6	+18.5
15	658.1	664.2	+6.1
16	691.9	700.7	+8.8
17	760.4	778.9	+18.5
18	806.1	815.8	+9.7
19	816.8	830.3	+13.5
20	819.9	834.5	+14.6
21	886.2	897.5	+11.3
22	896.4	920.6	+24.2
23	896.6	920.8	+24.2
24	960.9	972.0	+11.1
25	967.2	994.6	+27.5
26	967.8	998.7	+30.9
27	1101.4	1114.4	+12.9
28	1102.8	1119.3	+16.4
29	1170.9	1161.3	-9.7
30	1186.4	1188.3	+1.9
31	1220.5	1197.3	-23.2
32	1267.3	1272.3	+5.1
33	1294.3	1302.6	+8.4
34	1368.3	1376.7	+8.4
35	1405.5	1389.9	-15.6
36	1417.0	1422.7	+5.8
37	1441.5	1461.9	+20.4
38	1503.3	1518.8	+15.4
39	1545.0	1574.5	+29.5
40	1620.4	1653.5	+33.0
41	1641.1	1670.9	+29.8
42	1674.8	1724.8	+50.0
43	3193.2	3236.4	+43.2
44	3193.3	3236.7	+43.3
45	3213.8	3256.8	+43.0
46	3214.4	3257.2	+42.8
47	3227.1	3269.3	+42.2
48	3227.3	3269.6	+42.3

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-10-06, 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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Provenance

Releases: none yet
Entered the corpus as: cores with one or two substituents, enumerated from the parents (layer B)
Run: ubuntu-32gb-hel1-2, 2026-10-06 07:41:14 → 2026-10-06 08:25:28, 2654 s, peak 3.39 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest