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	hartrees
Energy at 0K	-1150.894952
Energy at 298.15K	-1150.899021
HF Energy	-1150.894952
Nuclear repulsion energy	468.168661

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3135	3100	3.28
2	A₁	3121	3086	5.45
3	A₁	1564	1546	4.17
4	A₁	1442	1425	59.77
5	A₁	1322	1307	1.58
6	A₁	1145	1132	2.13
7	A₁	1114	1101	48.61
8	A₁	1033	1021	9.49
9	A₁	651	644	14.42
10	A₁	470	464	6.62
11	A₁	192	190	0.03
12	A₂	962	952	0.00
13	A₂	841	831	0.00
14	A₂	689	682	0.00
15	A₂	510	504	0.00
16	A₂	131	130	0.00
17	B₁	928	918	1.33
18	B₁	739	730	60.63
19	B₁	433	428	4.77
20	B₁	226	224	1.07
21	B₂	3131	3095	2.24
22	B₂	3108	3074	1.05
23	B₂	1568	1551	8.72
24	B₂	1417	1401	16.91
25	B₂	1234	1220	3.37
26	B₂	1117	1104	0.72
27	B₂	1013	1001	34.78
28	B₂	729	721	18.83
29	B₂	418	413	0.58
30	B₂	328	324	0.33

Atom	y (Å)	z (Å)
C1	0.702	-0.029
C2	-0.702	-0.029
C3	1.395	1.185
C4	-1.395	1.185
C5	0.698	2.391
C6	-0.698	2.391
Cl7	1.601	-1.516
Cl8	-1.601	-1.516
H9	2.484	1.166
H10	-2.484	1.166
H11	1.251	3.331
H12	-1.251	3.331

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.4033	1.3977	2.4228	2.4201	2.7958	1.7386	2.7416	2.1460	3.4027	3.4041	3.8856
C2	1.4033		2.4228	1.3977	2.7958	2.4201	2.7416	1.7386	3.4027	2.1460	3.8856	3.4041
C3	1.3977	2.4228		2.7908	1.3937	2.4165	2.7089	4.0343	1.0892	3.8799	2.1511	3.4070
C4	2.4228	1.3977	2.7908		2.4165	1.3937	4.0343	2.7089	3.8799	1.0892	3.4070	2.1511
C5	2.4201	2.7958	1.3937	2.4165		1.3964	4.0108	4.5341	2.1662	3.4104	1.0899	2.1635
C6	2.7958	2.4201	2.4165	1.3937	1.3964		4.5341	4.0108	3.4104	2.1662	2.1635	1.0899
Cl7	1.7386	2.7416	2.7089	4.0343	4.0108	4.5341		3.2024	2.8241	4.8875	4.8600	5.6240
Cl8	2.7416	1.7386	4.0343	2.7089	4.5341	4.0108	3.2024		4.8875	2.8241	5.6240	4.8600
H9	2.1460	3.4027	1.0892	3.8799	2.1662	3.4104	2.8241	4.8875		4.9689	2.4918	4.3171
H10	3.4027	2.1460	3.8799	1.0892	3.4104	2.1662	4.8875	2.8241	4.9689		4.3171	2.4918
H11	3.4041	3.8856	2.1511	3.4070	1.0899	2.1635	4.8600	5.6240	2.4918	4.3171		2.5012
H12	3.8856	3.4041	3.4070	2.1511	2.1635	1.0899	5.6240	4.8600	4.3171	2.4918	2.5012

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	119.760	C1	C2	Cl8	121.159
C1	C3	C5	120.223	C1	C3	H9	118.776
C2	C1	C3	119.760	C2	C1	Cl7	121.159
C2	C4	C6	120.223	C2	C4	H10	118.776
C3	C1	Cl7	119.081	C3	C5	C6	120.017
C3	C5	H11	119.529	C4	C2	Cl8	119.081
C4	C6	C5	120.017	C4	C6	H12	119.529
C5	C3	H9	121.001	C5	C6	H12	120.454
C6	C4	H10	121.001	C6	C5	H11	120.454

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

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	0.276
2	C	0.276
3	C	-0.641
4	C	-0.641
5	C	-0.368
6	C	-0.368
7	Cl	-0.298
8	Cl	-0.298
9	H	0.495
10	H	0.495
11	H	0.536
12	H	0.536

<r²>	362.691
(<r²>)^1/2	19.044

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

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