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	hartrees
Energy at 0K	-1150.625756
Energy at 298.15K	-1150.629897
HF Energy	-1150.416545
Nuclear repulsion energy	444.076336

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3269	3269	1.44
2	A₁	3260	3260	3.31
3	A₁	3229	3229	4.91
4	A₁	1635	1635	26.53
5	A₁	1467	1467	13.11
6	A₁	1149	1149	7.68
7	A₁	1104	1104	25.88
8	A₁	1028	1028	7.63
9	A₁	681	681	2.27
10	A₁	382	382	4.40
11	A₁	187	187	0.87
12	A₂	924	924	0.00
13	A₂	543	543	0.00
14	A₂	205	205	0.00
15	B₁	977	977	0.09
16	B₁	900	900	16.33
17	B₁	802	802	59.12
18	B₁	675	675	13.43
19	B₁	450	450	4.40
20	B₁	166	166	0.00
21	B₂	3254	3254	0.59
22	B₂	1627	1627	75.49
23	B₂	1521	1521	58.86
24	B₂	1369	1369	1.10
25	B₂	1340	1340	2.27
26	B₂	1233	1233	0.06
27	B₂	1119	1119	19.05
28	B₂	765	765	86.52
29	B₂	423	423	7.75
30	B₂	354	354	0.41

Atom	y (Å)	z (Å)
C1	0.000	2.105
C2	1.220	1.411
C3	-1.220	1.411
C4	1.195	0.015
C5	-1.195	0.015
C6	0.000	-0.709
Cl7	2.773	-0.905
Cl8	-2.773	-0.905
H9	0.000	3.189
H10	2.164	1.941
H11	-2.164	1.941
H12	0.000	-1.791

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.4032	1.4032	2.4072	2.4072	2.8138	4.0921	4.0921	1.0845	2.1700	2.1700	3.8957
C2	1.4032		2.4393	1.3962	2.7889	2.4457	2.7882	4.6155	2.1565	1.0829	3.4248	3.4262
C3	1.4032	2.4393		2.7889	1.3962	2.4457	4.6155	2.7882	2.1565	3.4248	1.0829	3.4262
C4	2.4072	1.3962	2.7889		2.3894	1.3970	1.8266	4.0729	3.3917	2.1562	3.8717	2.1653
C5	2.4072	2.7889	1.3962	2.3894		1.3970	4.0729	1.8266	3.3917	3.8717	2.1562	2.1653
C6	2.8138	2.4457	2.4457	1.3970	1.3970		2.7799	2.7799	3.8983	3.4213	3.4213	1.0819
Cl7	4.0921	2.7882	4.6155	1.8266	4.0729	2.7799		5.5460	4.9446	2.9101	5.6982	2.9112
Cl8	4.0921	4.6155	2.7882	4.0729	1.8266	2.7799	5.5460		4.9446	5.6982	2.9101	2.9112
H9	1.0845	2.1565	2.1565	3.3917	3.3917	3.8983	4.9446	4.9446		2.4981	2.4981	4.9802
H10	2.1700	1.0829	3.4248	2.1562	3.8717	3.4213	2.9101	5.6982	2.4981		4.3277	4.3139
H11	2.1700	3.4248	1.0829	3.8717	2.1562	3.4213	5.6982	2.9101	2.4981	4.3277		4.3139
H12	3.8957	3.4262	3.4262	2.1653	2.1653	1.0819	2.9112	2.9112	4.9802	4.3139	4.3139

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	118.614	C1	C2	H10	121.050
C1	C3	C5	118.614	C1	C3	H11	121.050
C2	C1	C3	120.727	C2	C1	H9	119.637
C2	C4	C6	122.237	C2	C4	Cl7	119.202
C3	C1	H9	119.637	C3	C5	C6	122.237
C3	C5	Cl8	119.202	C4	C2	H10	120.337
C4	C6	C5	117.571	C4	C6	H12	121.214
C5	C3	H11	120.337	C5	C6	H12	121.214
C6	C4	Cl7	118.560	C6	C5	Cl8	118.560

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

using model chemistry: B2PLYP/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	-0.135
2	C	-0.103
3	C	-0.103
4	C	-0.241
5	C	-0.241
6	C	-0.077
7	Cl	0.085
8	Cl	0.085
9	H	0.166
10	H	0.182
11	H	0.182
12	H	0.203

<r²>	445.988
(<r²>)^1/2	21.118

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

using model chemistry: B2PLYP/6-31G

States and conformations

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