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	hartrees
Energy at 0K	-1151.243107
Energy at 298.15K	-1151.247307
HF Energy	-1151.243107
Nuclear repulsion energy	468.916568

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3239	3099	4.40
2	A₁	3224	3084	8.41
3	A₁	1639	1568	3.68
4	A₁	1509	1443	64.53
5	A₁	1354	1295	1.02
6	A₁	1195	1143	1.04
7	A₁	1163	1113	47.51
8	A₁	1072	1025	8.28
9	A₁	674	645	16.94
10	A₁	486	465	7.44
11	A₁	203	194	0.01
12	A₂	988	945	0.00
13	A₂	867	830	0.00
14	A₂	706	675	0.00
15	A₂	522	500	0.00
16	A₂	138	132	0.00
17	B₁	950	908	2.09
18	B₁	764	731	61.80
19	B₁	449	429	4.21
20	B₁	237	227	0.79
21	B₂	3235	3095	4.25
22	B₂	3211	3072	1.41
23	B₂	1648	1577	7.60
24	B₂	1477	1414	19.19
25	B₂	1286	1230	3.22
26	B₂	1163	1113	1.72
27	B₂	1044	999	40.48
28	B₂	754	722	19.68
29	B₂	434	415	0.59
30	B₂	341	326	0.23

Atom	y (Å)	z (Å)
C1	0.700	-0.030
C2	-0.700	-0.030
C3	1.392	1.181
C4	-1.392	1.181
C5	0.697	2.386
C6	-0.697	2.386
Cl7	1.604	-1.512
Cl8	-1.604	-1.512
H9	2.477	1.164
H10	-2.477	1.164
H11	1.247	3.322
H12	-1.247	3.322

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.4000	1.3952	2.4176	2.4160	2.7907	1.7357	2.7392	2.1414	3.3944	3.3967	3.8768
C2	1.4000		2.4176	1.3952	2.7907	2.4160	2.7392	1.7357	3.3944	2.1414	3.8768	3.3967
C3	1.3952	2.4176		2.7843	1.3909	2.4113	2.7015	4.0286	1.0853	3.8695	2.1457	3.3986
C4	2.4176	1.3952	2.7843		2.4113	1.3909	4.0286	2.7015	3.8695	1.0853	3.3986	2.1457
C5	2.4160	2.7907	1.3909	2.4113		1.3935	4.0019	4.5261	2.1593	3.4010	1.0862	2.1578
C6	2.7907	2.4160	2.4113	1.3909	1.3935		4.5261	4.0019	3.4010	2.1593	2.1578	1.0862
Cl7	1.7357	2.7392	2.7015	4.0286	4.0019	4.5261		3.2077	2.8152	4.8804	4.8472	5.6123
Cl8	2.7392	1.7357	4.0286	2.7015	4.5261	4.0019	3.2077		4.8804	2.8152	5.6123	4.8472
H9	2.1414	3.3944	1.0853	3.8695	2.1593	3.4010	2.8152	4.8804		4.9546	2.4837	4.3045
H10	3.3944	2.1414	3.8695	1.0853	3.4010	2.1593	4.8804	2.8152	4.9546		4.3045	2.4837
H11	3.3967	3.8768	2.1457	3.3986	1.0862	2.1578	4.8472	5.6123	2.4837	4.3045		2.4947
H12	3.8768	3.3967	3.3986	2.1457	2.1578	1.0862	5.6123	4.8472	4.3045	2.4837	2.4947

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	119.742	C1	C2	Cl8	121.381
C1	C3	C5	120.259	C1	C3	H9	118.848
C2	C1	C3	119.742	C2	C1	Cl7	121.381
C2	C4	C6	120.259	C2	C4	H10	118.848
C3	C1	Cl7	118.877	C3	C5	C6	119.999
C3	C5	H11	119.544	C4	C2	Cl8	118.877
C4	C6	C5	119.999	C4	C6	H12	119.544
C5	C3	H9	120.893	C5	C6	H12	120.457
C6	C4	H10	120.893	C6	C5	H11	120.457

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

using model chemistry: B3PW91/6-31G*

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	-0.103
2	C	-0.103
3	C	-0.152
4	C	-0.152
5	C	-0.157
6	C	-0.157
7	Cl	0.038
8	Cl	0.038
9	H	0.195
10	H	0.195
11	H	0.180
12	H	0.180

<r²>	360.859
(<r²>)^1/2	18.996

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

using model chemistry: B3PW91/6-31G*

States and conformations

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