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	hartrees
Energy at 0K	-1151.463667
Energy at 298.15K	-1151.467706
HF Energy	-1151.463667
Nuclear repulsion energy	465.343421

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3129	3119	3.41
2	A₁	3113	3103	8.49
3	A₁	1543	1538	2.62
4	A₁	1439	1434	52.51
5	A₁	1279	1274	0.86
6	A₁	1157	1153	0.21
7	A₁	1091	1088	47.72
8	A₁	1024	1020	14.31
9	A₁	648	646	14.52
10	A₁	456	455	9.31
11	A₁	192	191	0.04
12	A₂	968	964	0.00
13	A₂	847	844	0.00
14	A₂	687	685	0.00
15	A₂	510	508	0.00
16	A₂	130	130	0.00
17	B₁	935	932	1.44
18	B₁	743	740	59.25
19	B₁	436	435	4.40
20	B₁	225	225	0.92
21	B₂	3125	3115	3.41
22	B₂	3101	3090	1.61
23	B₂	1547	1541	7.84
24	B₂	1420	1415	15.13
25	B₂	1242	1238	4.17
26	B₂	1115	1111	0.71
27	B₂	1009	1006	35.67
28	B₂	718	715	22.36
29	B₂	411	410	1.09
30	B₂	325	323	0.60

Atom	y (Å)	z (Å)
C1	0.703	-0.024
C2	-0.703	-0.024
C3	1.399	1.192
C4	-1.399	1.192
C5	0.700	2.402
C6	-0.700	2.402
Cl7	1.621	-1.526
Cl8	-1.621	-1.526
H9	2.485	1.176
H10	-2.485	1.176
H11	1.251	3.339
H12	-1.251	3.339

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.4052	1.4008	2.4275	2.4252	2.8015	1.7605	2.7667	2.1482	3.4055	3.4068	3.8886
C2	1.4052		2.4275	1.4008	2.8015	2.4252	2.7667	1.7605	3.4055	2.1482	3.8886	3.4068
C3	1.4008	2.4275		2.7973	1.3969	2.4221	2.7266	4.0624	1.0862	3.8834	2.1519	3.4100
C4	2.4275	1.4008	2.7973		2.4221	1.3969	4.0624	2.7266	3.8834	1.0862	3.4100	2.1519
C5	2.4252	2.8015	1.3969	2.4221		1.3997	4.0337	4.5616	2.1652	3.4123	1.0872	2.1641
C6	2.8015	2.4252	2.4221	1.3969	1.3997		4.5616	4.0337	3.4123	2.1652	2.1641	1.0872
Cl7	1.7605	2.7667	2.7266	4.0624	4.0337	4.5616		3.2418	2.8362	4.9147	4.8784	5.6488
Cl8	2.7667	1.7605	4.0624	2.7266	4.5616	4.0337	3.2418		4.9147	2.8362	5.6488	4.8784
H9	2.1482	3.4055	1.0862	3.8834	2.1652	3.4123	2.8362	4.9147		4.9695	2.4902	4.3165
H10	3.4055	2.1482	3.8834	1.0862	3.4123	2.1652	4.9147	2.8362	4.9695		4.3165	2.4902
H11	3.4068	3.8886	2.1519	3.4100	1.0872	2.1641	4.8784	5.6488	2.4902	4.3165		2.5015
H12	3.8886	3.4068	3.4100	2.1519	2.1641	1.0872	5.6488	4.8784	4.3165	2.4902	2.5015

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	119.797	C1	C2	Cl8	121.443
C1	C3	C5	120.185	C1	C3	H9	118.947
C2	C1	C3	119.797	C2	C1	Cl7	121.443
C2	C4	C6	120.185	C2	C4	H10	118.947
C3	C1	Cl7	118.760	C3	C5	C6	120.018
C3	C5	H11	119.534	C4	C2	Cl8	118.760
C4	C6	C5	120.018	C4	C6	H12	119.534
C5	C3	H9	120.868	C5	C6	H12	120.448
C6	C4	H10	120.868	C6	C5	H11	120.448

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

using model chemistry: BLYP/aug-cc-pVTZ

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	0.315
2	C	0.315
3	C	-0.590
4	C	-0.590
5	C	-0.210
6	C	-0.210
7	Cl	-0.301
8	Cl	-0.301
9	H	0.387
10	H	0.387
11	H	0.399
12	H	0.399

<r²>	367.317
(<r²>)^1/2	19.166

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

using model chemistry: BLYP/aug-cc-pVTZ

States and conformations

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