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	hartrees
Energy at 0K	-1151.461237
Energy at 298.15K	-1151.465437
HF Energy	-1151.461237
Nuclear repulsion energy	452.127285

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3232	3119	0.66
2	A₁	3221	3108	1.60
3	A₁	3190	3078	5.38
4	A₁	1613	1557	23.69
5	A₁	1442	1391	14.38
6	A₁	1134	1094	17.35
7	A₁	1097	1058	17.44
8	A₁	1009	974	4.87
9	A₁	672	648	2.27
10	A₁	399	385	3.42
11	A₁	196	190	0.48
12	A₂	907	875	0.00
13	A₂	550	530	0.00
14	A₂	205	198	0.00
15	B₁	973	939	0.70
16	B₁	897	865	12.33
17	B₁	799	771	30.43
18	B₁	695	671	9.69
19	B₁	446	430	2.20
20	B₁	169	163	0.00
21	B₂	3217	3104	0.66
22	B₂	1612	1555	67.25
23	B₂	1490	1438	72.11
24	B₂	1332	1285	0.65
25	B₂	1293	1248	3.12
26	B₂	1189	1147	0.29
27	B₂	1100	1061	25.93
28	B₂	785	758	88.04
29	B₂	430	415	4.63
30	B₂	367	354	0.31

Atom	y (Å)	z (Å)
C1	0.000	2.075
C2	1.211	1.389
C3	-1.211	1.389
C4	1.193	-0.002
C5	-1.193	-0.002
C6	0.000	-0.718
Cl7	2.705	-0.882
Cl8	-2.705	-0.882
H9	0.000	3.159
H10	2.155	1.919
H11	-2.155	1.919
H12	0.000	-1.799

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.3921	1.3921	2.3952	2.3952	2.7925	4.0073	4.0073	1.0845	2.1611	2.1611	3.8740
C2	1.3921		2.4230	1.3913	2.7780	2.4303	2.7179	4.5273	2.1451	1.0825	3.4084	3.4107
C3	1.3921	2.4230		2.7780	1.3913	2.4303	4.5273	2.7179	2.1451	3.4084	1.0825	3.4107
C4	2.3952	1.3913	2.7780		2.3863	1.3913	1.7492	3.9963	3.3790	2.1486	3.8605	2.1571
C5	2.3952	2.7780	1.3913	2.3863		1.3913	3.9963	1.7492	3.3790	3.8605	2.1486	2.1571
C6	2.7925	2.4303	2.4303	1.3913	1.3913		2.7101	2.7101	3.8770	3.4056	3.4056	1.0815
Cl7	4.0073	2.7179	4.5273	1.7492	3.9963	2.7101		5.4103	4.8628	2.8541	5.6097	2.8565
Cl8	4.0073	4.5273	2.7179	3.9963	1.7492	2.7101	5.4103		4.8628	5.6097	2.8541	2.8565
H9	1.0845	2.1451	2.1451	3.3790	3.3790	3.8770	4.8628	4.8628		2.4868	2.4868	4.9585
H10	2.1611	1.0825	3.4084	2.1486	3.8605	3.4056	2.8541	5.6097	2.4868		4.3109	4.2978
H11	2.1611	3.4084	1.0825	3.8605	2.1486	3.4056	5.6097	2.8541	2.4868	4.3109		4.2978
H12	3.8740	3.4107	3.4107	2.1571	2.1571	1.0815	2.8565	2.8565	4.9585	4.2978	4.2978

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	118.754	C1	C2	H10	121.180
C1	C3	C5	118.754	C1	C3	H11	121.180
C2	C1	C3	120.980	C2	C1	H9	119.510
C2	C4	C6	121.712	C2	C4	Cl7	119.431
C3	C1	H9	119.510	C3	C5	C6	121.712
C3	C5	Cl8	119.431	C4	C2	H10	120.067
C4	C6	C5	118.088	C4	C6	H12	120.956
C5	C3	H11	120.067	C5	C6	H12	120.956
C6	C4	Cl7	118.857	C6	C5	Cl8	118.857

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

using model chemistry: B3LYP/6-31G(2df,p)

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	-0.085
2	C	-0.158
3	C	-0.158
4	C	0.209
5	C	0.209
6	C	-0.204
7	Cl	-0.163
8	Cl	-0.163
9	H	0.117
10	H	0.127
11	H	0.127
12	H	0.142

<r²>	428.631
(<r²>)^1/2	20.703

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

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

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