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	hartrees
Energy at 0K	-260.886745
Energy at 298.15K	-260.890834
HF Energy	-260.886745
Nuclear repulsion energy	284.070559

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3254	3127	2.95
2	A₁	3250	3124	3.37
3	A₁	3217	3092	5.45
4	A₁	1624	1561	33.23
5	A₁	1444	1388	12.03
6	A₁	1130	1086	6.36
7	A₁	1088	1046	29.88
8	A₁	1008	969	7.07
9	A₁	666	640	2.10
10	A₁	378	363	4.90
11	A₁	185	178	0.93
12	A₂	939	902	0.00
13	A₂	538	517	0.00
14	A₂	202	194	0.00
15	B₁	1019	979	0.65
16	B₁	915	879	20.92
17	B₁	812	780	63.60
18	B₁	694	667	27.79
19	B₁	448	431	7.05
20	B₁	164	158	0.08
21	B₂	3241	3115	1.23
22	B₂	1617	1555	83.40
23	B₂	1487	1429	71.98
24	B₂	1362	1309	0.56
25	B₂	1314	1263	1.44
26	B₂	1208	1161	0.26
27	B₂	1100	1057	14.61
28	B₂	751	722	89.80
29	B₂	418	402	8.20
30	B₂	349	336	0.42

Atom	y (Å)	z (Å)
C1	0.000	2.108
C2	1.225	1.413
C3	-1.225	1.413
C4	1.198	0.011
C5	-1.198	0.011
C6	0.000	-0.718
Cl7	2.770	-0.904
Cl8	-2.770	-0.904
H9	0.000	3.195
H10	2.170	1.946
H11	-2.170	1.946
H12	0.000	-1.802

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.4085	1.4085	2.4154	2.4154	2.8264	4.0924	4.0924	1.0863	2.1760	2.1760	3.9104
C2	1.4085		2.4501	1.4023	2.7998	2.4583	2.7851	4.6187	2.1619	1.0849	3.4366	3.4408
C3	1.4085	2.4501		2.7998	1.4023	2.4583	4.6187	2.7851	2.1619	3.4366	1.0849	3.4408
C4	2.4154	1.4023	2.7998		2.3968	1.4029	1.8189	4.0730	3.4015	2.1654	3.8847	2.1735
C5	2.4154	2.7998	1.4023	2.3968		1.4029	4.0730	1.8189	3.4015	3.8847	2.1654	2.1735
C6	2.8264	2.4583	2.4583	1.4029	1.4029		2.7767	2.7767	3.9127	3.4363	3.4363	1.0840
Cl7	4.0924	2.7851	4.6187	1.8189	4.0730	2.7767		5.5410	4.9469	2.9127	5.7036	2.9125
Cl8	4.0924	4.6187	2.7851	4.0730	1.8189	2.7767	5.5410		4.9469	5.7036	2.9127	2.9125
H9	1.0863	2.1619	2.1619	3.4015	3.4015	3.9127	4.9469	4.9469		2.5033	2.5033	4.9967
H10	2.1760	1.0849	3.4366	2.1654	3.8847	3.4363	2.9127	5.7036	2.5033		4.3399	4.3312
H11	2.1760	3.4366	1.0849	3.8847	2.1654	3.4363	5.7036	2.9127	2.5033	4.3399		4.3312
H12	3.9104	3.4408	3.4408	2.1735	2.1735	1.0840	2.9125	2.9125	4.9967	4.3312	4.3312

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	118.480	C1	C2	H10	120.998
C1	C3	C5	118.480	C1	C3	H11	120.998
C2	C1	C3	120.862	C2	C1	H9	119.569
C2	C4	C6	122.412	C2	C4	Cl7	119.108
C3	C1	H9	119.569	C3	C5	C6	122.412
C3	C5	Cl8	119.108	C4	C2	H10	120.523
C4	C6	C5	117.356	C4	C6	H12	121.322
C5	C3	H11	120.523	C5	C6	H12	121.322
C6	C4	Cl7	118.480	C6	C5	Cl8	118.480

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

using model chemistry: B3LYP/LANL2DZ

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	-0.171
2	C	-0.224
3	C	-0.224
4	C	-0.028
5	C	-0.028
6	C	-0.218
7	Cl	-0.068
8	Cl	-0.068
9	H	0.236
10	H	0.256
11	H	0.256
12	H	0.278

<r²>	275.034
(<r²>)^1/2	16.584

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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