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	hartrees
Energy at 0K	-1150.798823
Energy at 298.15K	-1150.802885
HF Energy	-1150.798823
Nuclear repulsion energy	465.818796

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3152	3133	3.28
2	A₁	3136	3118	5.74
3	A₁	1579	1570	4.85
4	A₁	1439	1431	64.16
5	A₁	1351	1343	2.57
6	A₁	1137	1131	9.05
7	A₁	1118	1111	44.27
8	A₁	1034	1028	7.47
9	A₁	651	647	15.94
10	A₁	472	469	7.20
11	A₁	194	193	0.01
12	A₂	958	953	0.00
13	A₂	838	833	0.00
14	A₂	690	686	0.00
15	A₂	509	506	0.00
16	A₂	132	132	0.00
17	B₁	922	916	0.99
18	B₁	737	732	46.36
19	B₁	432	430	4.59
20	B₁	227	226	0.97
21	B₂	3147	3129	2.55
22	B₂	3123	3105	0.99
23	B₂	1585	1576	8.85
24	B₂	1414	1405	16.81
25	B₂	1222	1215	2.81
26	B₂	1114	1108	0.77
27	B₂	1007	1001	36.91
28	B₂	729	725	20.06
29	B₂	420	417	0.62
30	B₂	330	328	0.23

Atom	y (Å)	z (Å)
C1	0.706	-0.030
C2	-0.706	-0.030
C3	1.402	1.190
C4	-1.402	1.190
C5	0.702	2.403
C6	-0.702	2.403
Cl7	1.609	-1.524
Cl8	-1.609	-1.524
H9	2.500	1.170
H10	-2.500	1.170
H11	1.259	3.350
H12	-1.259	3.350

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.4116	1.4050	2.4359	2.4330	2.8108	1.7457	2.7548	2.1588	3.4234	3.4252	3.9098
C2	1.4116		2.4359	1.4050	2.8108	2.4330	2.7548	1.7457	3.4234	2.1588	3.9098	3.4252
C3	1.4050	2.4359		2.8050	1.4008	2.4286	2.7220	4.0539	1.0982	3.9030	2.1648	3.4279
C4	2.4359	1.4050	2.8050		2.4286	1.4008	4.0539	2.7220	3.9030	1.0982	3.4279	2.1648
C5	2.4330	2.8108	1.4008	2.4286		1.4032	4.0305	4.5563	2.1809	3.4313	1.0991	2.1776
C6	2.8108	2.4330	2.4286	1.4008	1.4032		4.5563	4.0305	3.4313	2.1809	2.1776	1.0991
Cl7	1.7457	2.7548	2.7220	4.0539	4.0305	4.5563		3.2174	2.8377	4.9135	4.8868	5.6554
Cl8	2.7548	1.7457	4.0539	2.7220	4.5563	4.0305	3.2174		4.9135	2.8377	5.6554	4.8868
H9	2.1588	3.4234	1.0982	3.9030	2.1809	3.4313	2.8377	4.9135		5.0009	2.5089	4.3461
H10	3.4234	2.1588	3.9030	1.0982	3.4313	2.1809	4.9135	2.8377	5.0009		4.3461	2.5089
H11	3.4252	3.9098	2.1648	3.4279	1.0991	2.1776	4.8868	5.6554	2.5089	4.3461		2.5184
H12	3.9098	3.4252	3.4279	2.1648	2.1776	1.0991	5.6554	4.8868	4.3461	2.5089	2.5184

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	119.726	C1	C2	Cl8	121.146
C1	C3	C5	120.253	C1	C3	H9	118.667
C2	C1	C3	119.726	C2	C1	Cl7	121.146
C2	C4	C6	120.253	C2	C4	H10	118.667
C3	C1	Cl7	119.128	C3	C5	C6	120.021
C3	C5	H11	119.494	C4	C2	Cl8	119.128
C4	C6	C5	120.021	C4	C6	H12	119.494
C5	C3	H9	121.080	C5	C6	H12	120.484
C6	C4	H10	121.080	C6	C5	H11	120.484

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

using model chemistry: PBEPBEultrafine/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	-0.089
2	C	-0.089
3	C	0.113
4	C	0.113
5	C	0.029
6	C	0.029
7	Cl	-0.041
8	Cl	-0.041
9	H	-0.005
10	H	-0.005
11	H	-0.007
12	H	-0.007

<r²>	365.411
(<r²>)^1/2	19.116

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

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