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	hartrees
Energy at 0K	-1150.987321
Energy at 298.15K	-1150.991460
HF Energy	-1150.622322
Nuclear repulsion energy	451.917138

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3240	3240	0.65
2	A₁	3233	3233	2.15
3	A₁	3206	3206	4.56
4	A₁	1621	1621	25.78
5	A₁	1446	1446	14.34
6	A₁	1143	1143	22.03
7	A₁	1100	1100	16.57
8	A₁	1010	1010	4.90
9	A₁	676	676	1.96
10	A₁	402	402	2.92
11	A₁	198	198	0.19
12	A₂	888	888	0.00
13	A₂	527	527	0.00
14	A₂	201	201	0.00
15	B₁	957	957	0.03
16	B₁	852	852	7.28
17	B₁	768	768	60.94
18	B₁	622	622	6.07
19	B₁	438	438	5.94
20	B₁	166	166	0.20
21	B₂	3229	3229	0.66
22	B₂	1622	1622	78.29
23	B₂	1498	1498	72.69
24	B₂	1351	1351	0.24
25	B₂	1300	1300	2.65
26	B₂	1193	1193	0.56
27	B₂	1108	1108	28.26
28	B₂	794	794	88.26
29	B₂	434	434	3.88
30	B₂	369	369	0.71

Atom	y (Å)	z (Å)
C1	0.000	2.077
C2	1.213	1.390
C3	-1.213	1.390
C4	1.195	-0.002
C5	-1.195	-0.002
C6	0.000	-0.717
Cl7	2.706	-0.883
Cl8	-2.706	-0.883
H9	0.000	3.160
H10	2.156	1.920
H11	-2.156	1.920
H12	0.000	-1.798

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.3939	1.3939	2.3984	2.3984	2.7938	4.0101	4.0101	1.0832	2.1612	2.1612	3.8746
C2	1.3939		2.4259	1.3926	2.7819	2.4312	2.7192	4.5301	2.1458	1.0815	3.4100	3.4107
C3	1.3939	2.4259		2.7819	1.3926	2.4312	4.5301	2.7192	2.1458	3.4100	1.0815	3.4107
C4	2.3984	1.3926	2.7819		2.3907	1.3926	1.7482	3.9991	3.3809	2.1492	3.8634	2.1568
C5	2.3984	2.7819	1.3926	2.3907		1.3926	3.9991	1.7482	3.3809	3.8634	2.1492	2.1568
C6	2.7938	2.4312	2.4312	1.3926	1.3926		2.7107	2.7107	3.8770	3.4061	3.4061	1.0808
Cl7	4.0101	2.7192	4.5301	1.7482	3.9991	2.7107		5.4113	4.8648	2.8566	5.6115	2.8561
Cl8	4.0101	4.5301	2.7192	3.9991	1.7482	2.7107	5.4113		4.8648	5.6115	2.8566	2.8561
H9	1.0832	2.1458	2.1458	3.3809	3.3809	3.8770	4.8648	4.8648		2.4867	2.4867	4.9578
H10	2.1612	1.0815	3.4100	2.1492	3.8634	3.4061	2.8566	5.6115	2.4867		4.3111	4.2977
H11	2.1612	3.4100	1.0815	3.8634	2.1492	3.4061	5.6115	2.8566	2.4867	4.3111		4.2977
H12	3.8746	3.4107	3.4107	2.1568	2.1568	1.0808	2.8561	2.8561	4.9578	4.2977	4.2977

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	118.796	C1	C2	H10	121.118
C1	C3	C5	118.796	C1	C3	H11	121.118
C2	C1	C3	120.958	C2	C1	H9	119.521
C2	C4	C6	121.592	C2	C4	Cl7	119.514
C3	C1	H9	119.521	C3	C5	C6	121.592
C3	C5	Cl8	119.514	C4	C2	H10	120.086
C4	C6	C5	118.265	C4	C6	H12	120.868
C5	C3	H11	120.086	C5	C6	H12	120.868
C6	C4	Cl7	118.893	C6	C5	Cl8	118.893

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

using model chemistry: B2PLYP/6-311G**

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	-0.091
2	C	0.013
3	C	0.013
4	C	-0.224
5	C	-0.224
6	C	0.115
7	Cl	-0.052
8	Cl	-0.052
9	H	0.114
10	H	0.124
11	H	0.124
12	H	0.141

<r²>	429.907
(<r²>)^1/2	20.734

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

using model chemistry: B2PLYP/6-311G**

States and conformations

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