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	hartrees
Energy at 0K	-1150.874287
Energy at 298.15K	-1150.878442
HF Energy	-1150.526941
Nuclear repulsion energy	451.652775

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3269	3269	0.61
2	A₁	3263	3263	2.35
3	A₁	3235	3235	4.98
4	A₁	1640	1640	24.76
5	A₁	1461	1461	12.42
6	A₁	1153	1153	19.17
7	A₁	1110	1110	15.88
8	A₁	1015	1015	5.04
9	A₁	679	679	2.04
10	A₁	404	404	3.18
11	A₁	199	199	0.47
12	A₂	893	893	0.00
13	A₂	534	534	0.00
14	A₂	205	205	0.00
15	B₁	959	959	0.01
16	B₁	861	861	9.47
17	B₁	778	778	51.39
18	B₁	642	642	2.52
19	B₁	440	440	2.80
20	B₁	169	169	0.00
21	B₂	3258	3258	0.84
22	B₂	1642	1642	71.98
23	B₂	1515	1515	66.43
24	B₂	1372	1372	0.16
25	B₂	1311	1311	2.90
26	B₂	1204	1204	0.30
27	B₂	1118	1118	25.27
28	B₂	800	800	83.55
29	B₂	435	435	4.13
30	B₂	371	371	0.32

Atom	y (Å)	z (Å)
C1	0.000	2.078
C2	1.214	1.391
C3	-1.214	1.391
C4	1.196	-0.003
C5	-1.196	-0.003
C6	0.000	-0.718
Cl7	2.707	-0.883
Cl8	-2.707	-0.883
H9	0.000	3.161
H10	2.156	1.922
H11	-2.156	1.922
H12	0.000	-1.799

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.3945	1.3945	2.4001	2.4001	2.7963	4.0122	4.0122	1.0831	2.1616	2.1616	3.8771
C2	1.3945		2.4271	1.3939	2.7839	2.4335	2.7208	4.5326	2.1462	1.0816	3.4110	3.4132
C3	1.3945	2.4271		2.7839	1.3939	2.4335	4.5326	2.7208	2.1462	3.4110	1.0816	3.4132
C4	2.4001	1.3939	2.7839		2.3925	1.3939	1.7488	4.0015	3.3825	2.1506	3.8654	2.1582
C5	2.4001	2.7839	1.3939	2.3925		1.3939	4.0015	1.7488	3.3825	3.8654	2.1506	2.1582
C6	2.7963	2.4335	2.4335	1.3939	1.3939		2.7123	2.7123	3.8794	3.4085	3.4085	1.0809
Cl7	4.0122	2.7208	4.5326	1.7488	4.0015	2.7123		5.4145	4.8667	2.8586	5.6141	2.8580
Cl8	4.0122	4.5326	2.7208	4.0015	1.7488	2.7123	5.4145		4.8667	5.6141	2.8586	2.8580
H9	1.0831	2.1462	2.1462	3.3825	3.3825	3.8794	4.8667	4.8667		2.4868	2.4868	4.9602
H10	2.1616	1.0816	3.4110	2.1506	3.8654	3.4085	2.8586	5.6141	2.4868		4.3118	4.3004
H11	2.1616	3.4110	1.0816	3.8654	2.1506	3.4085	5.6141	2.8586	2.4868	4.3118		4.3004
H12	3.8771	3.4132	3.4132	2.1582	2.1582	1.0809	2.8580	2.8580	4.9602	4.3004	4.3004

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	118.802	C1	C2	H10	121.097
C1	C3	C5	118.802	C1	C3	H11	121.097
C2	C1	C3	120.972	C2	C1	H9	119.514
C2	C4	C6	121.595	C2	C4	Cl7	119.514
C3	C1	H9	119.514	C3	C5	C6	121.595
C3	C5	Cl8	119.514	C4	C2	H10	120.101
C4	C6	C5	118.233	C4	C6	H12	120.884
C5	C3	H11	120.101	C5	C6	H12	120.884
C6	C4	Cl7	118.891	C6	C5	Cl8	118.891

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	-0.097
2	C	-0.080
3	C	-0.080
4	C	-0.109
5	C	-0.109
6	C	-0.062
7	Cl	0.000
8	Cl	0.000
9	H	0.123
10	H	0.132
11	H	0.132
12	H	0.148

<r²>	429.683
(<r²>)^1/2	20.729

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)