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	hartrees
Energy at 0K	-1151.246643
Energy at 298.15K	-1151.250812
HF Energy	-1151.246643
Nuclear repulsion energy	452.263449

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3253	3112	0.39
2	A₁	3243	3103	2.36
3	A₁	3214	3075	5.55
4	A₁	1643	1572	26.36
5	A₁	1460	1396	13.25
6	A₁	1150	1101	20.09
7	A₁	1110	1062	16.83
8	A₁	1011	967	5.66
9	A₁	676	646	2.10
10	A₁	404	386	3.45
11	A₁	199	190	0.45
12	A₂	902	863	0.00
13	A₂	542	519	0.00
14	A₂	205	196	0.00
15	B₁	980	937	0.33
16	B₁	880	842	15.23
17	B₁	786	752	43.94
18	B₁	684	654	11.49
19	B₁	444	425	3.47
20	B₁	169	162	0.03
21	B₂	3239	3099	1.15
22	B₂	1645	1574	76.01
23	B₂	1510	1445	73.52
24	B₂	1367	1308	0.21
25	B₂	1304	1248	2.81
26	B₂	1199	1147	0.29
27	B₂	1114	1066	24.75
28	B₂	799	764	90.87
29	B₂	434	415	4.44
30	B₂	371	355	0.36

Atom	y (Å)	z (Å)
C1	0.000	2.075
C2	1.212	1.389
C3	-1.212	1.389
C4	1.195	-0.003
C5	-1.195	-0.003
C6	0.000	-0.718
Cl7	2.702	-0.882
Cl8	-2.702	-0.882
H9	0.000	3.161
H10	2.157	1.922
H11	-2.157	1.922
H12	0.000	-1.802

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.3929	1.3929	2.3975	2.3975	2.7931	4.0053	4.0053	1.0865	2.1626	2.1626	3.8770
C2	1.3929		2.4249	1.3927	2.7814	2.4313	2.7157	4.5255	2.1472	1.0848	3.4116	3.4138
C3	1.3929	2.4249		2.7814	1.3927	2.4313	4.5255	2.7157	2.1472	3.4116	1.0848	3.4138
C4	2.3975	1.3927	2.7814		2.3905	1.3927	1.7441	3.9951	3.3830	2.1526	3.8662	2.1596
C5	2.3975	2.7814	1.3927	2.3905		1.3927	3.9951	1.7441	3.3830	3.8662	2.1526	2.1596
C6	2.7931	2.4313	2.4313	1.3927	1.3927		2.7071	2.7071	3.8796	3.4096	3.4096	1.0839
Cl7	4.0053	2.7157	4.5255	1.7441	3.9951	2.7071		5.4044	4.8628	2.8562	5.6102	2.8547
Cl8	4.0053	4.5255	2.7157	3.9951	1.7441	2.7071	5.4044		4.8628	5.6102	2.8562	2.8547
H9	1.0865	2.1472	2.1472	3.3830	3.3830	3.8796	4.8628	4.8628		2.4878	2.4878	4.9634
H10	2.1626	1.0848	3.4116	2.1526	3.8662	3.4096	2.8562	5.6102	2.4878		4.3145	4.3040
H11	2.1626	3.4116	1.0848	3.8662	2.1526	3.4096	5.6102	2.8562	2.4878	4.3145		4.3040
H12	3.8770	3.4138	3.4138	2.1596	2.1596	1.0839	2.8547	2.8547	4.9634	4.3040	4.3040

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	118.782	C1	C2	H10	121.078
C1	C3	C5	118.782	C1	C3	H11	121.078
C2	C1	C3	121.020	C2	C1	H9	119.490
C2	C4	C6	121.589	C2	C4	Cl7	119.520
C3	C1	H9	119.490	C3	C5	C6	121.589
C3	C5	Cl8	119.520	C4	C2	H10	120.141
C4	C6	C5	118.238	C4	C6	H12	120.881
C5	C3	H11	120.141	C5	C6	H12	120.881
C6	C4	Cl7	118.891	C6	C5	Cl8	118.891

All results from a given calculation for C₆H₄Cl₂ (1,3-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	-0.161
2	C	-0.150
3	C	-0.150
4	C	-0.102
5	C	-0.102
6	C	-0.145
7	Cl	0.014
8	Cl	0.014
9	H	0.184
10	H	0.194
11	H	0.194
12	H	0.210

<r²>	428.037
(<r²>)^1/2	20.689

All results from a given calculation for C6H4Cl2 (1,3-dichlorobenzene)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₆H₄Cl₂ (1,3-dichlorobenzene)