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	hartrees
Energy at 0K	-1150.761266
Energy at 298.15K	-1150.765307
HF Energy	-1150.761266
Nuclear repulsion energy	467.659474

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3151	3119	3.00
2	A₁	3135	3103	6.24
3	A₁	1567	1551	3.78
4	A₁	1441	1426	62.50
5	A₁	1335	1321	1.39
6	A₁	1147	1135	3.32
7	A₁	1121	1109	47.41
8	A₁	1035	1024	6.70
9	A₁	650	643	15.19
10	A₁	472	467	6.32
11	A₁	194	192	0.01
12	A₂	936	926	0.00
13	A₂	839	831	0.00
14	A₂	693	686	0.00
15	A₂	508	503	0.00
16	A₂	133	132	0.00
17	B₁	902	893	1.44
18	B₁	740	733	47.37
19	B₁	433	429	2.87
20	B₁	229	226	0.47
21	B₂	3147	3114	2.45
22	B₂	3123	3090	1.11
23	B₂	1572	1555	7.14
24	B₂	1413	1399	17.62
25	B₂	1230	1217	3.06
26	B₂	1119	1107	1.35
27	B₂	1006	995	35.74
28	B₂	729	722	18.81
29	B₂	420	416	0.67
30	B₂	328	324	0.14

Atom	y (Å)	z (Å)
C1	0.703	-0.031
C2	-0.703	-0.031
C3	1.399	1.185
C4	-1.399	1.185
C5	0.700	2.394
C6	-0.700	2.394
Cl7	1.602	-1.517
Cl8	-1.602	-1.517
H9	2.490	1.164
H10	-2.490	1.164
H11	1.254	3.336
H12	-1.254	3.336

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.4069	1.4009	2.4289	2.4249	2.8016	1.7369	2.7432	2.1499	3.4102	3.4111	3.8939
C2	1.4069		2.4289	1.4009	2.8016	2.4249	2.7432	1.7369	3.4102	2.1499	3.8939	3.4111
C3	1.4009	2.4289		2.7982	1.3967	2.4221	2.7099	4.0386	1.0916	3.8896	2.1554	3.4149
C4	2.4289	1.4009	2.7982		2.4221	1.3967	4.0386	2.7099	3.8896	1.0916	3.4149	2.1554
C5	2.4249	2.8016	1.3967	2.4221		1.3993	4.0140	4.5383	2.1724	3.4189	1.0924	2.1683
C6	2.8016	2.4249	2.4221	1.3967	1.3993		4.5383	4.0140	3.4189	2.1724	2.1683	1.0924
Cl7	1.7369	2.7432	2.7099	4.0386	4.0140	4.5383		3.2043	2.8248	4.8929	4.8653	5.6307
Cl8	2.7432	1.7369	4.0386	2.7099	4.5383	4.0140	3.2043		4.8929	2.8248	5.6307	4.8653
H9	2.1499	3.4102	1.0916	3.8896	2.1724	3.4189	2.8248	4.8929		4.9809	2.4988	4.3281
H10	3.4102	2.1499	3.8896	1.0916	3.4189	2.1724	4.8929	2.8248	4.9809		4.3281	2.4988
H11	3.4111	3.8939	2.1554	3.4149	1.0924	2.1683	4.8653	5.6307	2.4988	4.3281		2.5072
H12	3.8939	3.4111	3.4149	2.1554	2.1683	1.0924	5.6307	4.8653	4.3281	2.4988	2.5072

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	119.775	C1	C2	Cl8	121.158
C1	C3	C5	120.173	C1	C3	H9	118.686
C2	C1	C3	119.775	C2	C1	Cl7	121.158
C2	C4	C6	120.173	C2	C4	H10	118.686
C3	C1	Cl7	119.067	C3	C5	C6	120.053
C3	C5	H11	119.476	C4	C2	Cl8	119.067
C4	C6	C5	120.053	C4	C6	H12	119.476
C5	C3	H9	121.141	C5	C6	H12	120.471
C6	C4	H10	121.141	C6	C5	H11	120.471

All results from a given calculation for C₆H₄Cl₂ (1,2-dichlorobenzene)

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	0.134
2	C	0.134
3	C	-0.147
4	C	-0.147
5	C	-0.111
6	C	-0.111
7	Cl	-0.124
8	Cl	-0.124
9	H	0.132
10	H	0.132
11	H	0.117
12	H	0.117

<r²>	362.542
(<r²>)^1/2	19.041

All results from a given calculation for C6H4Cl2 (1,2-dichlorobenzene)

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₄Cl₂ (1,2-dichlorobenzene)