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	hartrees
Energy at 0K	-1145.217075
Energy at 298.15K	-1145.221374
HF Energy	-1145.217075
Nuclear repulsion energy	447.879709

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3278	3157	4.41
2	A₁	3266	3146	0.04
3	A₁	3237	3118	2.06
4	A₁	1640	1580	31.06
5	A₁	1475	1421	17.31
6	A₁	1163	1120	15.41
7	A₁	1118	1077	20.14
8	A₁	1047	1008	5.08
9	A₁	694	669	2.06
10	A₁	393	378	4.80
11	A₁	185	178	0.80
12	A₂	965	930	0.00
13	A₂	562	542	0.00
14	A₂	213	205	0.00
15	B₁	1044	1005	1.75
16	B₁	962	926	22.68
17	B₁	828	798	39.78
18	B₁	726	699	45.87
19	B₁	462	445	7.66
20	B₁	172	166	0.08
21	B₂	3260	3141	0.40
22	B₂	1631	1571	83.23
23	B₂	1526	1470	66.47
24	B₂	1365	1315	2.26
25	B₂	1342	1293	1.11
26	B₂	1235	1190	0.24
27	B₂	1124	1082	18.75
28	B₂	781	752	89.02
29	B₂	435	419	8.47
30	B₂	349	336	0.35

Atom	y (Å)	z (Å)
C1	0.000	2.089
C2	1.211	1.398
C3	-1.211	1.398
C4	1.183	0.014
C5	-1.183	0.014
C6	0.000	-0.706
Cl7	2.746	-0.896
Cl8	-2.746	-0.896
H9	0.000	3.172
H10	2.157	1.923
H11	-2.157	1.923
H12	0.000	-1.787

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.3939	1.3939	2.3887	2.3887	2.7949	4.0558	4.0558	1.0834	2.1637	2.1637	3.8757
C2	1.3939		2.4220	1.3849	2.7659	2.4282	2.7606	4.5741	2.1477	1.0820	3.4089	3.4079
C3	1.3939	2.4220		2.7659	1.3849	2.4282	4.5741	2.7606	2.1477	3.4089	1.0820	3.4079
C4	2.3887	1.3849	2.7659		2.3668	1.3852	1.8082	4.0334	3.3728	2.1433	3.8478	2.1548
C5	2.3887	2.7659	1.3849	2.3668		1.3852	4.0334	1.8082	3.3728	3.8478	2.1433	2.1548
C6	2.7949	2.4282	2.4282	1.3852	1.3852		2.7526	2.7526	3.8783	3.4010	3.4010	1.0808
Cl7	4.0558	2.7606	4.5741	1.8082	4.0334	2.7526		5.4921	4.9082	2.8798	5.6559	2.8870
Cl8	4.0558	4.5741	2.7606	4.0334	1.8082	2.7526	5.4921		4.9082	5.6559	2.8798	2.8870
H9	1.0834	2.1477	2.1477	3.3728	3.3728	3.8783	4.9082	4.9082		2.4928	2.4928	4.9592
H10	2.1637	1.0820	3.4089	2.1433	3.8478	3.4010	2.8798	5.6559	2.4928		4.3146	4.2916
H11	2.1637	3.4089	1.0820	3.8478	2.1433	3.4010	5.6559	2.8798	2.4928	4.3146		4.2916
H12	3.8757	3.4079	3.4079	2.1548	2.1548	1.0808	2.8870	2.8870	4.9592	4.2916	4.2916

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	118.542	C1	C2	H10	121.316
C1	C3	C5	118.542	C1	C3	H11	121.316
C2	C1	C3	120.633	C2	C1	H9	119.684
C2	C4	C6	122.458	C2	C4	Cl7	119.065
C3	C1	H9	119.684	C3	C5	C6	122.458
C3	C5	Cl8	119.065	C4	C2	H10	120.143
C4	C6	C5	117.367	C4	C6	H12	121.316
C5	C3	H11	120.143	C5	C6	H12	121.316
C6	C4	Cl7	118.477	C6	C5	Cl8	118.477

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

using model chemistry: HSEh1PBE/3-21G

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	-0.203
2	C	-0.180
3	C	-0.180
4	C	-0.309
5	C	-0.309
6	C	-0.139
7	Cl	0.141
8	Cl	0.141
9	H	0.245
10	H	0.257
11	H	0.257
12	H	0.277

<r²>	438.302
(<r²>)^1/2	20.936

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

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