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	hartrees
Energy at 0K	-1151.432017
Energy at 298.15K	-1151.436282
HF Energy	-1151.432017
Nuclear repulsion energy	470.483298

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3254	3112	3.92
2	A₁	3239	3098	5.67
3	A₁	1645	1574	5.80
4	A₁	1508	1443	66.44
5	A₁	1357	1298	1.46
6	A₁	1187	1136	3.77
7	A₁	1169	1118	46.58
8	A₁	1073	1026	9.14
9	A₁	671	642	17.36
10	A₁	488	467	6.53
11	A₁	216	207	0.02
12	A₂	999	956	0.00
13	A₂	873	835	0.00
14	A₂	715	684	0.00
15	A₂	525	502	0.00
16	A₂	137	131	0.00
17	B₁	963	922	1.82
18	B₁	766	733	73.04
19	B₁	448	428	5.54
20	B₁	237	227	1.36
21	B₂	3249	3108	2.96
22	B₂	3227	3087	0.99
23	B₂	1657	1585	10.39
24	B₂	1473	1409	18.94
25	B₂	1280	1224	2.90
26	B₂	1160	1110	1.29
27	B₂	1045	999	40.99
28	B₂	754	721	18.38
29	B₂	435	416	0.40
30	B₂	339	325	0.29

Atom	y (Å)	z (Å)
C1	0.698	-0.031
C2	-0.698	-0.031
C3	1.388	1.177
C4	-1.388	1.177
C5	0.695	2.379
C6	-0.695	2.379
Cl7	1.596	-1.508
Cl8	-1.596	-1.508
H9	2.471	1.160
H10	-2.471	1.160
H11	1.244	3.313
H12	-1.244	3.313

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.3959	1.3915	2.4108	2.4100	2.7837	1.7284	2.7283	2.1352	3.3848	3.3879	3.8668
C2	1.3959		2.4108	1.3915	2.7837	2.4100	2.7283	1.7284	3.3848	2.1352	3.8668	3.3879
C3	1.3915	2.4108		2.7765	1.3873	2.4053	2.6929	4.0144	1.0825	3.8589	2.1402	3.3899
C4	2.4108	1.3915	2.7765		2.4053	1.3873	4.0144	2.6929	3.8589	1.0825	3.3899	2.1402
C5	2.4100	2.7837	1.3873	2.4053		1.3905	3.9898	4.5119	2.1540	3.3927	1.0831	2.1527
C6	2.7837	2.4100	2.4053	1.3873	1.3905		4.5119	3.9898	3.3927	2.1540	2.1527	1.0831
Cl7	1.7284	2.7283	2.6929	4.0144	3.9898	4.5119		3.1922	2.8068	4.8633	4.8331	5.5950
Cl8	2.7283	1.7284	4.0144	2.6929	4.5119	3.9898	3.1922		4.8633	2.8068	5.5950	4.8331
H9	2.1352	3.3848	1.0825	3.8589	2.1540	3.3927	2.8068	4.8633		4.9413	2.4779	4.2940
H10	3.3848	2.1352	3.8589	1.0825	3.3927	2.1540	4.8633	2.8068	4.9413		4.2940	2.4779
H11	3.3879	3.8668	2.1402	3.3899	1.0831	2.1527	4.8331	5.5950	2.4779	4.2940		2.4889
H12	3.8668	3.3879	3.3899	2.1402	2.1527	1.0831	5.5950	4.8331	4.2940	2.4779	2.4889

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	119.742	C1	C2	Cl8	121.306
C1	C3	C5	120.289	C1	C3	H9	118.797
C2	C1	C3	119.742	C2	C1	Cl7	121.306
C2	C4	C6	120.289	C2	C4	H10	118.797
C3	C1	Cl7	118.951	C3	C5	C6	119.969
C3	C5	H11	119.564	C4	C2	Cl8	118.951
C4	C6	C5	119.969	C4	C6	H12	119.564
C5	C3	H9	120.914	C5	C6	H12	120.468
C6	C4	H10	120.914	C6	C5	H11	120.468

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

using model chemistry: B1B95/6-31+G**

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	-0.213
2	C	-0.213
3	C	-0.260
4	C	-0.260
5	C	-0.118
6	C	-0.118
7	Cl	0.259
8	Cl	0.259
9	H	0.173
10	H	0.173
11	H	0.159
12	H	0.159

<r²>	359.279
(<r²>)^1/2	18.955

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

using model chemistry: B1B95/6-31+G**

States and conformations

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