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	hartrees
Energy at 0K	-1151.458916
Energy at 298.15K	-1151.463203
HF Energy	-1151.458916
Nuclear repulsion energy	469.353262

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3251	3115	2.84
2	A₁	3235	3100	4.86
3	A₁	1649	1580	4.83
4	A₁	1501	1438	69.30
5	A₁	1365	1308	1.50
6	A₁	1179	1130	14.38
7	A₁	1165	1116	32.73
8	A₁	1071	1026	7.41
9	A₁	675	647	16.48
10	A₁	490	470	6.72
11	A₁	202	193	0.01
12	A₂	1006	964	0.00
13	A₂	879	842	0.00
14	A₂	721	691	0.00
15	A₂	528	506	0.00
16	A₂	138	132	0.00
17	B₁	969	929	1.25
18	B₁	769	737	53.48
19	B₁	451	432	5.27
20	B₁	238	228	1.06
21	B₂	3246	3111	1.61
22	B₂	3222	3087	0.93
23	B₂	1658	1589	8.06
24	B₂	1470	1409	19.08
25	B₂	1270	1217	2.66
26	B₂	1156	1108	1.04
27	B₂	1049	1005	37.26
28	B₂	757	725	18.96
29	B₂	435	417	0.52
30	B₂	341	327	0.21

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	2.385
C6	-0.697	2.385
Cl7	1.598	-1.512
Cl8	-1.598	-1.512
H9	2.481	1.161
H10	-2.481	1.161
H11	1.249	3.324
H12	-1.249	3.324

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.3995	1.3945	2.4166	2.4149	2.7895	1.7328	2.7341	2.1426	3.3962	3.3991	3.8794
C2	1.3995		2.4166	1.3945	2.7895	2.4149	2.7341	1.7328	3.3962	2.1426	3.8794	3.3991
C3	1.3945	2.4166		2.7835	1.3905	2.4106	2.7004	4.0234	1.0890	3.8724	2.1484	3.4014
C4	2.4166	1.3945	2.7835		2.4106	1.3905	4.0234	2.7004	3.8724	1.0890	3.4014	2.1484
C5	2.4149	2.7895	1.3905	2.4106		1.3932	3.9996	4.5221	2.1632	3.4046	1.0899	2.1607
C6	2.7895	2.4149	2.4106	1.3905	1.3932		4.5221	3.9996	3.4046	2.1632	2.1607	1.0899
Cl7	1.7328	2.7341	2.7004	4.0234	3.9996	4.5221		3.1960	2.8151	4.8765	4.8487	5.6120
Cl8	2.7341	1.7328	4.0234	2.7004	4.5221	3.9996	3.1960		4.8765	2.8151	5.6120	4.8487
H9	2.1426	3.3962	1.0890	3.8724	2.1632	3.4046	2.8151	4.8765		4.9611	2.4889	4.3115
H10	3.3962	2.1426	3.8724	1.0890	3.4046	2.1632	4.8765	2.8151	4.9611		4.3115	2.4889
H11	3.3991	3.8794	2.1484	3.4014	1.0899	2.1607	4.8487	5.6120	2.4889	4.3115		2.4983
H12	3.8794	3.3991	3.4014	2.1484	2.1607	1.0899	5.6120	4.8487	4.3115	2.4889	2.4983

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	119.751	C1	C2	Cl8	121.224
C1	C3	C5	120.252	C1	C3	H9	118.736
C2	C1	C3	119.751	C2	C1	Cl7	121.224
C2	C4	C6	120.252	C2	C4	H10	118.736
C3	C1	Cl7	119.025	C3	C5	C6	119.997
C3	C5	H11	119.540	C4	C2	Cl8	119.025
C4	C6	C5	119.997	C4	C6	H12	119.540
C5	C3	H9	121.013	C5	C6	H12	120.463
C6	C4	H10	121.013	C6	C5	H11	120.463

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

using model chemistry: mPW1PW91/cc-pVDZ

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	0.102
4	C	0.102
5	C	0.006
6	C	0.006
7	Cl	-0.046
8	Cl	-0.046
9	H	0.022
10	H	0.022
11	H	0.017
12	H	0.017

<r²>	360.370
(<r²>)^1/2	18.983

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

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

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