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	hartrees
Energy at 0K	-1151.338975
Energy at 298.15K	-1151.343253
HF Energy	-1151.338975
Nuclear repulsion energy	452.427170

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3265	3110	0.71
2	A₁	3260	3105	2.23
3	A₁	3235	3082	4.39
4	A₁	1656	1578	25.91
5	A₁	1465	1395	13.90
6	A₁	1161	1106	20.90
7	A₁	1115	1063	18.09
8	A₁	1018	969	4.61
9	A₁	681	649	1.98
10	A₁	408	388	3.22
11	A₁	201	191	0.38
12	A₂	922	879	0.00
13	A₂	553	527	0.00
14	A₂	206	196	0.00
15	B₁	999	951	0.32
16	B₁	892	849	15.00
17	B₁	793	756	46.52
18	B₁	692	659	19.30
19	B₁	445	424	5.60
20	B₁	170	162	0.17
21	B₂	3255	3100	0.75
22	B₂	1660	1581	83.16
23	B₂	1513	1441	71.56
24	B₂	1347	1283	1.34
25	B₂	1295	1234	2.39
26	B₂	1200	1143	0.37
27	B₂	1115	1062	19.72
28	B₂	806	768	86.14
29	B₂	438	417	4.17
30	B₂	375	357	0.46

Atom	y (Å)	z (Å)
C1	0.000	2.076
C2	1.212	1.389
C3	-1.212	1.389
C4	1.195	-0.003
C5	-1.195	-0.003
C6	0.000	-0.717
Cl7	2.703	-0.882
Cl8	-2.703	-0.882
H9	0.000	3.161
H10	2.156	1.923
H11	-2.156	1.923
H12	0.000	-1.801

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.3932	1.3932	2.3975	2.3975	2.7924	4.0070	4.0070	1.0854	2.1617	2.1617	3.8763
C2	1.3932		2.4246	1.3921	2.7807	2.4300	2.7170	4.5265	2.1469	1.0843	3.4106	3.4125
C3	1.3932	2.4246		2.7807	1.3921	2.4300	4.5265	2.7170	2.1469	3.4106	1.0843	3.4125
C4	2.3975	1.3921	2.7807		2.3900	1.3920	1.7457	3.9959	3.3820	2.1522	3.8651	2.1588
C5	2.3975	2.7807	1.3921	2.3900		1.3920	3.9959	1.7457	3.3820	3.8651	2.1522	2.1588
C6	2.7924	2.4300	2.4300	1.3920	1.3920		2.7079	2.7079	3.8778	3.4083	3.4083	1.0839
Cl7	4.0070	2.7170	4.5265	1.7457	3.9959	2.7079		5.4057	4.8637	2.8580	5.6107	2.8546
Cl8	4.0070	4.5265	2.7170	3.9959	1.7457	2.7079	5.4057		4.8637	5.6107	2.8580	2.8546
H9	1.0854	2.1469	2.1469	3.3820	3.3820	3.8778	4.8637	4.8637		2.4865	2.4865	4.9618
H10	2.1617	1.0843	3.4106	2.1522	3.8651	3.4083	2.8580	5.6107	2.4865		4.3125	4.3028
H11	2.1617	3.4106	1.0843	3.8651	2.1522	3.4083	5.6107	2.8580	2.4865	4.3125		4.3028
H12	3.8763	3.4125	3.4125	2.1588	2.1588	1.0839	2.8546	2.8546	4.9618	4.3028	4.3028

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	118.807	C1	C2	H10	121.000
C1	C3	C5	118.807	C1	C3	H11	121.000
C2	C1	C3	120.960	C2	C1	H9	119.520
C2	C4	C6	121.570	C2	C4	Cl7	119.546
C3	C1	H9	119.520	C3	C5	C6	121.570
C3	C5	Cl8	119.546	C4	C2	H10	120.193
C4	C6	C5	118.285	C4	C6	H12	120.858
C5	C3	H11	120.193	C5	C6	H12	120.858
C6	C4	Cl7	118.884	C6	C5	Cl8	118.884

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

using model chemistry: wB97X-D/cc-pVDZ

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	-0.382
2	C	-0.155
3	C	-0.155
4	C	-0.427
5	C	-0.427
6	C	0.328
7	Cl	0.249
8	Cl	0.249
9	H	0.171
10	H	0.179
11	H	0.179
12	H	0.192

<r²>	428.474
(<r²>)^1/2	20.700

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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