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	hartrees
Energy at 0K	-1151.475636
Energy at 298.15K	-1151.479898
HF Energy	-1151.475636
Nuclear repulsion energy	452.524865

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3255	3119	1.08
2	A₁	3248	3112	0.88
3	A₁	3219	3085	4.13
4	A₁	1645	1576	24.68
5	A₁	1450	1389	16.59
6	A₁	1153	1105	24.31
7	A₁	1105	1059	13.31
8	A₁	1014	972	4.41
9	A₁	676	648	1.91
10	A₁	407	390	2.96
11	A₁	198	190	0.34
12	A₂	906	868	0.00
13	A₂	552	529	0.00
14	A₂	205	196	0.00
15	B₁	989	948	0.07
16	B₁	885	848	13.31
17	B₁	786	753	38.92
18	B₁	691	662	16.85
19	B₁	447	428	4.99
20	B₁	170	162	0.12
21	B₂	3243	3108	0.24
22	B₂	1646	1577	82.68
23	B₂	1494	1432	78.44
24	B₂	1368	1311	0.04
25	B₂	1287	1233	3.66
26	B₂	1181	1132	0.16
27	B₂	1106	1060	19.59
28	B₂	804	770	84.96
29	B₂	435	417	4.03
30	B₂	371	355	0.35

Atom	y (Å)	z (Å)
C1	0.000	2.074
C2	1.213	1.389
C3	-1.213	1.389
C4	1.193	-0.003
C5	-1.193	-0.003
C6	0.000	-0.719
Cl7	2.699	-0.881
Cl8	-2.699	-0.881
H9	0.000	3.163
H10	2.160	1.922
H11	-2.160	1.922
H12	0.000	-1.806

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.3929	1.3929	2.3952	2.3952	2.7932	4.0020	4.0020	1.0890	2.1654	2.1654	3.8794
C2	1.3929		2.4255	1.3918	2.7795	2.4320	2.7130	4.5225	2.1491	1.0871	3.4147	3.4167
C3	1.3929	2.4255		2.7795	1.3918	2.4320	4.5225	2.7130	2.1491	3.4147	1.0871	3.4167
C4	2.3952	1.3918	2.7795		2.3865	1.3918	1.7431	3.9901	3.3833	2.1541	3.8665	2.1617
C5	2.3952	2.7795	1.3918	2.3865		1.3918	3.9901	1.7431	3.3833	3.8665	2.1541	2.1617
C6	2.7932	2.4320	2.4320	1.3918	1.3918		2.7039	2.7039	3.8822	3.4121	3.4121	1.0862
Cl7	4.0020	2.7130	4.5225	1.7431	3.9901	2.7039		5.3982	4.8618	2.8542	5.6096	2.8531
Cl8	4.0020	4.5225	2.7130	3.9901	1.7431	2.7039	5.3982		4.8618	5.6096	2.8542	2.8531
H9	1.0890	2.1491	2.1491	3.3833	3.3833	3.8822	4.8618	4.8618		2.4912	2.4912	4.9684
H10	2.1654	1.0871	3.4147	2.1541	3.8665	3.4121	2.8542	5.6096	2.4912		4.3202	4.3081
H11	2.1654	3.4147	1.0871	3.8665	2.1541	3.4121	5.6096	2.8542	2.4912	4.3202		4.3081
H12	3.8794	3.4167	3.4167	2.1617	2.1617	1.0862	2.8531	2.8531	4.9684	4.3081	4.3081

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	118.665	C1	C2	H10	121.156
C1	C3	C5	118.665	C1	C3	H11	121.156
C2	C1	C3	121.065	C2	C1	H9	119.468
C2	C4	C6	121.782	C2	C4	Cl7	119.440
C3	C1	H9	119.468	C3	C5	C6	121.782
C3	C5	Cl8	119.440	C4	C2	H10	120.179
C4	C6	C5	118.043	C4	C6	H12	120.979
C5	C3	H11	120.179	C5	C6	H12	120.979
C6	C4	Cl7	118.779	C6	C5	Cl8	118.779

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

using model chemistry: mPW1PW91/aug-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	0.753
2	C	0.348
3	C	0.348
4	C	0.211
5	C	0.211
6	C	0.854
7	Cl	-0.296
8	Cl	-0.296
9	H	-0.570
10	H	-0.536
11	H	-0.536
12	H	-0.490

<r²>	427.964
(<r²>)^1/2	20.687

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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