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	hartrees
Energy at 0K	-1151.369880
Energy at 298.15K	-1151.374080
HF Energy	-1151.369880
Nuclear repulsion energy	461.452219

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3249	3126	7.01
2	A₁	3229	3107	11.71
3	A₁	1629	1567	3.48
4	A₁	1512	1455	53.79
5	A₁	1368	1316	0.16
6	A₁	1222	1176	0.36
7	A₁	1152	1108	39.85
8	A₁	1064	1023	9.51
9	A₁	668	643	18.03
10	A₁	460	442	12.41
11	A₁	192	185	0.00
12	A₂	1026	987	0.00
13	A₂	899	864	0.00
14	A₂	731	704	0.00
15	A₂	532	512	0.00
16	A₂	138	132	0.00
17	B₁	986	949	3.05
18	B₁	787	757	78.42
19	B₁	456	439	6.67
20	B₁	235	226	0.91
21	B₂	3244	3121	5.50
22	B₂	3214	3092	2.46
23	B₂	1624	1562	8.19
24	B₂	1488	1432	16.88
25	B₂	1308	1258	2.94
26	B₂	1165	1121	1.52
27	B₂	1042	1003	45.44
28	B₂	735	707	27.47
29	B₂	416	400	1.46
30	B₂	327	314	0.38

Atom	y (Å)	z (Å)
C1	0.698	-0.001
C2	-0.698	-0.001
C3	1.402	1.207
C4	-1.402	1.207
C5	0.701	2.418
C6	-0.701	2.418
Cl7	1.639	-1.546
Cl8	-1.639	-1.546
H9	2.485	1.188
H10	-2.485	1.188
H11	1.250	3.353
H12	-1.250	3.353

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.3967	1.3982	2.4231	2.4196	2.7949	1.8087	2.8020	2.1462	3.3981	3.3993	3.8789
C2	1.3967		2.4231	1.3982	2.7949	2.4196	2.8020	1.8087	3.3981	2.1462	3.8789	3.3993
C3	1.3982	2.4231		2.8040	1.3999	2.4266	2.7630	4.1023	1.0827	3.8867	2.1515	3.4113
C4	2.4231	1.3982	2.8040		2.4266	1.3999	4.1023	2.7630	3.8867	1.0827	3.4113	2.1515
C5	2.4196	2.7949	1.3999	2.4266		1.4012	4.0739	4.6034	2.1669	3.4144	1.0840	2.1626
C6	2.7949	2.4196	2.4266	1.3999	1.4012		4.6034	4.0739	3.4144	2.1669	2.1626	1.0840
Cl7	1.8087	2.8020	2.7630	4.1023	4.0739	4.6034		3.2790	2.8620	4.9482	4.9144	5.6873
Cl8	2.8020	1.8087	4.1023	2.7630	4.6034	4.0739	3.2790		4.9482	2.8620	5.6873	4.9144
H9	2.1462	3.3981	1.0827	3.8867	2.1669	3.4144	2.8620	4.9482		4.9692	2.4921	4.3162
H10	3.3981	2.1462	3.8867	1.0827	3.4144	2.1669	4.9482	2.8620	4.9692		4.3162	2.4921
H11	3.3993	3.8789	2.1515	3.4113	1.0840	2.1626	4.9144	5.6873	2.4921	4.3162		2.4992
H12	3.8789	3.3993	3.4113	2.1515	2.1626	1.0840	5.6873	4.9144	4.3162	2.4921	2.4992

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.217	C1	C2	Cl8	121.353
C1	C3	C5	119.711	C1	C3	H9	119.243
C2	C1	C3	120.217	C2	C1	Cl7	121.353
C2	C4	C6	119.711	C2	C4	H10	119.243
C3	C1	Cl7	118.430	C3	C5	C6	120.072
C3	C5	H11	119.499	C4	C2	Cl8	118.430
C4	C6	C5	120.072	C4	C6	H12	119.499
C5	C3	H9	121.046	C5	C6	H12	120.429
C6	C4	H10	121.046	C6	C5	H11	120.429

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

using model chemistry: TPSSh/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	-0.249
2	C	-0.249
3	C	-0.111
4	C	-0.111
5	C	-0.145
6	C	-0.145
7	Cl	0.136
8	Cl	0.136
9	H	0.194
10	H	0.194
11	H	0.176
12	H	0.176

<r²>	372.455
(<r²>)^1/2	19.299

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

using model chemistry: TPSSh/6-31G

States and conformations

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