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	hartrees
Energy at 0K	-1151.259863
Energy at 298.15K	-1151.264062
HF Energy	-1151.259863
Nuclear repulsion energy	452.141401

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3246	3117	0.62
2	A₁	3238	3109	1.47
3	A₁	3211	3083	4.60
4	A₁	1634	1569	27.08
5	A₁	1449	1391	13.56
6	A₁	1145	1099	22.29
7	A₁	1103	1059	18.67
8	A₁	1008	968	4.98
9	A₁	674	647	2.04
10	A₁	403	387	3.33
11	A₁	199	191	0.33
12	A₂	904	868	0.00
13	A₂	547	525	0.00
14	A₂	203	195	0.00
15	B₁	985	946	0.15
16	B₁	882	847	15.12
17	B₁	785	753	48.49
18	B₁	684	657	16.10
19	B₁	443	425	5.02
20	B₁	169	162	0.18
21	B₂	3234	3105	0.65
22	B₂	1636	1571	87.40
23	B₂	1498	1439	75.93
24	B₂	1363	1309	0.19
25	B₂	1294	1242	2.71
26	B₂	1189	1142	0.34
27	B₂	1107	1063	23.23
28	B₂	797	765	91.96
29	B₂	433	416	4.59
30	B₂	371	357	0.47

Atom	y (Å)	z (Å)
C1	0.000	2.076
C2	1.213	1.390
C3	-1.213	1.390
C4	1.196	-0.004
C5	-1.196	-0.004
C6	0.000	-0.719
Cl7	2.703	-0.882
Cl8	-2.703	-0.882
H9	0.000	3.162
H10	2.158	1.923
H11	-2.158	1.923
H12	0.000	-1.802

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.3940	1.3940	2.3988	2.3988	2.7943	4.0063	4.0063	1.0860	2.1631	2.1631	3.8780
C2	1.3940		2.4269	1.3934	2.7834	2.4326	2.7161	4.5271	2.1477	1.0844	3.4131	3.4148
C3	1.3940	2.4269		2.7834	1.3934	2.4326	4.5271	2.7161	2.1477	3.4131	1.0844	3.4148
C4	2.3988	1.3934	2.7834		2.3921	1.3935	1.7438	3.9963	3.3838	2.1533	3.8678	2.1600
C5	2.3988	2.7834	1.3934	2.3921		1.3935	3.9963	1.7438	3.3838	3.8678	2.1533	2.1600
C6	2.7943	2.4326	2.4326	1.3935	1.3935		2.7075	2.7075	3.8804	3.4108	3.4108	1.0837
Cl7	4.0063	2.7161	4.5271	1.7438	3.9963	2.7075		5.4051	4.8636	2.8573	5.6115	2.8550
Cl8	4.0063	4.5271	2.7161	3.9963	1.7438	2.7075	5.4051		4.8636	5.6115	2.8573	2.8550
H9	1.0860	2.1477	2.1477	3.3838	3.3838	3.8804	4.8636	4.8636		2.4880	2.4880	4.9640
H10	2.1631	1.0844	3.4131	2.1533	3.8678	3.4108	2.8573	5.6115	2.4880		4.3154	4.3051
H11	2.1631	3.4131	1.0844	3.8678	2.1533	3.4108	5.6115	2.8573	2.4880	4.3154		4.3051
H12	3.8780	3.4148	3.4148	2.1600	2.1600	1.0837	2.8550	2.8550	4.9640	4.3051	4.3051

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	118.766	C1	C2	H10	121.058
C1	C3	C5	118.766	C1	C3	H11	121.058
C2	C1	C3	121.037	C2	C1	H9	119.481
C2	C4	C6	121.586	C2	C4	Cl7	119.524
C3	C1	H9	119.481	C3	C5	C6	121.586
C3	C5	Cl8	119.524	C4	C2	H10	120.176
C4	C6	C5	118.260	C4	C6	H12	120.870
C5	C3	H11	120.176	C5	C6	H12	120.870
C6	C4	Cl7	118.890	C6	C5	Cl8	118.890

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

using model chemistry: B3PW91/6-31+G**

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	-0.410
2	C	-0.177
3	C	-0.177
4	C	-0.454
5	C	-0.454
6	C	0.372
7	Cl	0.298
8	Cl	0.298
9	H	0.167
10	H	0.174
11	H	0.174
12	H	0.187

<r²>	428.818
(<r²>)^1/2	20.708

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

using model chemistry: B3PW91/6-31+G**

States and conformations

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