naphthalene+Cl+Cl C10H6Cl2

B_31cbf73ed6 · SMILES Clc1cccc2c(Cl)cccc12 · InChIKey ZBQZXTBAGBTUAD-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	71.3	85.0	+13.7
2	175.8	189.1	+13.3
3	185.3	202.9	+17.6
4	198.6	205.2	+6.6
5	247.6	250.1	+2.5
6	256.9	266.5	+9.5
7	373.7	380.0	+6.3
8	420.3	424.9	+4.6
9	469.2	485.4	+16.2
10	476.1	487.9	+11.8
11	493.6	501.6	+8.1
12	522.2	526.9	+4.7
13	574.7	581.0	+6.4
14	583.8	597.2	+13.4
15	634.9	655.4	+20.5
16	742.2	754.6	+12.4
17	750.5	760.4	+10.0
18	804.5	811.4	+6.8
19	804.9	817.6	+12.8
20	823.5	844.0	+20.5
21	846.9	857.0	+10.1
22	910.2	935.8	+25.6
23	916.4	939.5	+23.1
24	981.2	1013.5	+32.3
25	982.5	1014.1	+31.6
26	1008.9	1027.4	+18.5
27	1088.2	1088.4	+0.2
28	1112.6	1124.7	+12.1
29	1177.0	1177.8	+0.8
30	1198.3	1206.3	+8.0
31	1230.7	1236.6	+5.8
32	1233.9	1242.7	+8.7
33	1254.7	1243.2	-11.4
34	1367.7	1357.8	-9.9
35	1389.9	1400.7	+10.7
36	1425.8	1430.5	+4.6
37	1448.8	1464.0	+15.2
38	1501.7	1519.0	+17.3
39	1547.8	1579.7	+31.9
40	1613.0	1649.5	+36.5
41	1649.9	1676.2	+26.3
42	1672.8	1719.0	+46.2
43	3202.3	3244.8	+42.5
44	3202.8	3245.3	+42.5
45	3226.2	3268.8	+42.6
46	3226.6	3269.0	+42.4
47	3237.8	3282.4	+44.5
48	3238.2	3282.6	+44.4

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 03:14:51 → 2026-10-06 03:59:35, 2683 s, peak 3.45 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest