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	hartrees
Energy at 0K	-1150.843846
Energy at 298.15K	-1150.847823
HF Energy	-1150.843846
Nuclear repulsion energy	450.271727

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3151	3118	0.07
2	A₁	3145	3112	3.77
3	A₁	3115	3083	6.63
4	A₁	1577	1561	27.77
5	A₁	1407	1392	13.48
6	A₁	1106	1094	20.69
7	A₁	1072	1061	20.51
8	A₁	981	971	5.91
9	A₁	656	649	2.10
10	A₁	391	387	3.42
11	A₁	193	191	0.18
12	A₂	850	841	0.00
13	A₂	521	516	0.00
14	A₂	194	192	0.00
15	B₁	927	918	0.11
16	B₁	827	818	12.04
17	B₁	743	736	44.02
18	B₁	662	655	19.87
19	B₁	427	423	6.51
20	B₁	161	159	0.29
21	B₂	3140	3108	2.42
22	B₂	1578	1561	83.57
23	B₂	1452	1437	82.38
24	B₂	1340	1326	0.08
25	B₂	1260	1247	3.12
26	B₂	1159	1147	0.45
27	B₂	1073	1061	27.44
28	B₂	768	760	99.65
29	B₂	421	417	5.08
30	B₂	361	357	0.80

Atom	y (Å)	z (Å)
C1	0.000	2.083
C2	1.217	1.395
C3	-1.217	1.395
C4	1.199	-0.002
C5	-1.199	-0.002
C6	0.000	-0.720
Cl7	2.714	-0.886
Cl8	-2.714	-0.886
H9	0.000	3.176
H10	2.168	1.931
H11	-2.168	1.931
H12	0.000	-1.811

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.3982	1.3982	2.4058	2.4058	2.8033	4.0228	4.0228	1.0930	2.1733	2.1733	3.8937
C2	1.3982		2.4348	1.3978	2.7919	2.4408	2.7286	4.5456	2.1571	1.0912	3.4275	3.4293
C3	1.3982	2.4348		2.7919	1.3978	2.4408	4.5456	2.7286	2.1571	3.4275	1.0912	3.4293
C4	2.4058	1.3978	2.7919		2.3990	1.3979	1.7537	4.0123	3.3973	2.1625	3.8830	2.1699
C5	2.4058	2.7919	1.3978	2.3990		1.3979	4.0123	1.7537	3.3973	3.8830	2.1625	2.1699
C6	2.8033	2.4408	2.4408	1.3979	1.3979		2.7193	2.7193	3.8963	3.4249	3.4249	1.0904
Cl7	4.0228	2.7286	4.5456	1.7537	4.0123	2.7193		5.4285	4.8855	2.8696	5.6367	2.8674
Cl8	4.0228	4.5456	2.7286	4.0123	1.7537	2.7193	5.4285		4.8855	5.6367	2.8696	2.8674
H9	1.0930	2.1571	2.1571	3.3973	3.3973	3.8963	4.8855	4.8855		2.5000	2.5000	4.9867
H10	2.1733	1.0912	3.4275	2.1625	3.8830	3.4249	2.8696	5.6367	2.5000		4.3359	4.3244
H11	2.1733	3.4275	1.0912	3.8830	2.1625	3.4249	5.6367	2.8696	2.5000	4.3359		4.3244
H12	3.8937	3.4293	3.4293	2.1699	2.1699	1.0904	2.8674	2.8674	4.9867	4.3244	4.3244

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	118.729	C1	C2	H10	121.129
C1	C3	C5	118.729	C1	C3	H11	121.129
C2	C1	C3	121.074	C2	C1	H9	119.463
C2	C4	C6	121.633	C2	C4	Cl7	119.524
C3	C1	H9	119.463	C3	C5	C6	121.633
C3	C5	Cl8	119.524	C4	C2	H10	120.142
C4	C6	C5	118.202	C4	C6	H12	120.899
C5	C3	H11	120.142	C5	C6	H12	120.899
C6	C4	Cl7	118.843	C6	C5	Cl8	118.843

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

using model chemistry: PBEPBEultrafine/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	-0.198
2	C	-0.099
3	C	-0.099
4	C	-0.190
5	C	-0.190
6	C	-0.023
7	Cl	-0.045
8	Cl	-0.045
9	H	0.206
10	H	0.221
11	H	0.221
12	H	0.242

<r²>	432.301
(<r²>)^1/2	20.792

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

using model chemistry: PBEPBEultrafine/6-311G*

States and conformations

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