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	hartrees
Energy at 0K	-1151.350090
Energy at 298.15K	-1151.354312
HF Energy	-1151.350090
Nuclear repulsion energy	453.013292

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3231	3111	0.72
2	A₁	3222	3104	1.37
3	A₁	3194	3076	4.27
4	A₁	1629	1569	27.44
5	A₁	1446	1392	15.20
6	A₁	1141	1099	24.34
7	A₁	1101	1060	16.25
8	A₁	1010	972	5.52
9	A₁	675	650	2.09
10	A₁	403	388	3.23
11	A₁	199	192	0.18
12	A₂	905	871	0.00
13	A₂	545	525	0.00
14	A₂	202	195	0.00
15	B₁	989	953	0.03
16	B₁	879	847	11.15
17	B₁	784	755	40.83
18	B₁	690	664	25.36
19	B₁	445	428	6.87
20	B₁	168	161	0.24
21	B₂	3218	3099	0.46
22	B₂	1631	1570	83.24
23	B₂	1494	1439	81.51
24	B₂	1349	1299	0.23
25	B₂	1290	1242	2.95
26	B₂	1186	1142	0.30
27	B₂	1102	1062	25.76
28	B₂	794	765	96.21
29	B₂	434	418	4.41
30	B₂	372	358	0.81

Atom	y (Å)	z (Å)
C1	0.000	2.071
C2	1.210	1.386
C3	-1.210	1.386
C4	1.192	-0.003
C5	-1.192	-0.003
C6	0.000	-0.716
Cl7	2.699	-0.880
Cl8	-2.699	-0.880
H9	0.000	3.155
H10	2.153	1.918
H11	-2.153	1.918
H12	0.000	-1.797

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.3900	1.3900	2.3920	2.3920	2.7866	3.9992	3.9992	1.0845	2.1585	2.1585	3.8684
C2	1.3900		2.4196	1.3892	2.7749	2.4253	2.7120	4.5182	2.1431	1.0827	3.4046	3.4059
C3	1.3900	2.4196		2.7749	1.3892	2.4253	4.5182	2.7120	2.1431	3.4046	1.0827	3.4059
C4	2.3920	1.3892	2.7749		2.3848	1.3893	1.7433	3.9888	3.3757	2.1474	3.8575	2.1547
C5	2.3920	2.7749	1.3892	2.3848		1.3893	3.9888	1.7433	3.3757	3.8575	2.1474	2.1547
C6	2.7866	2.4253	2.4253	1.3893	1.3893		2.7037	2.7037	3.8710	3.4016	3.4016	1.0818
Cl7	3.9992	2.7120	4.5182	1.7433	3.9888	2.7037		5.3974	4.8550	2.8509	5.6008	2.8502
Cl8	3.9992	4.5182	2.7120	3.9888	1.7433	2.7037	5.3974		4.8550	5.6008	2.8509	2.8502
H9	1.0845	2.1431	2.1431	3.3757	3.3757	3.8710	4.8550	4.8550		2.4834	2.4834	4.9528
H10	2.1585	1.0827	3.4046	2.1474	3.8575	3.4016	2.8509	5.6008	2.4834		4.3061	4.2941
H11	2.1585	3.4046	1.0827	3.8575	2.1474	3.4016	5.6008	2.8509	2.4834	4.3061		4.2941
H12	3.8684	3.4059	3.4059	2.1547	2.1547	1.0818	2.8502	2.8502	4.9528	4.2941	4.2941

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	118.786	C1	C2	H10	121.100
C1	C3	C5	118.786	C1	C3	H11	121.100
C2	C1	C3	120.993	C2	C1	H9	119.503
C2	C4	C6	121.592	C2	C4	Cl7	119.512
C3	C1	H9	119.503	C3	C5	C6	121.592
C3	C5	Cl8	119.512	C4	C2	H10	120.113
C4	C6	C5	118.250	C4	C6	H12	120.875
C5	C3	H11	120.113	C5	C6	H12	120.875
C6	C4	Cl7	118.896	C6	C5	Cl8	118.896

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

using model chemistry: B3PW91/6-311G**

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	-0.108
2	C	0.024
3	C	0.024
4	C	-0.267
5	C	-0.267
6	C	0.142
7	Cl	-0.045
8	Cl	-0.045
9	H	0.122
10	H	0.134
11	H	0.134
12	H	0.153

<r²>	427.457
(<r²>)^1/2	20.675

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

using model chemistry: B3PW91/6-311G**

States and conformations

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