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	hartrees
Energy at 0K	-1145.762424
Energy at 298.15K	-1145.766635
HF Energy	-1145.762424
Nuclear repulsion energy	445.552232

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3258	3144	3.66
2	A₁	3247	3133	0.32
3	A₁	3215	3102	3.00
4	A₁	1614	1557	30.74
5	A₁	1465	1413	13.64
6	A₁	1143	1103	11.69
7	A₁	1103	1064	26.16
8	A₁	1041	1004	4.08
9	A₁	688	664	2.24
10	A₁	381	367	5.28
11	A₁	180	174	0.85
12	A₂	954	921	0.00
13	A₂	552	532	0.00
14	A₂	210	203	0.00
15	B₁	1032	996	1.45
16	B₁	947	914	20.71
17	B₁	818	789	37.25
18	B₁	718	693	36.92
19	B₁	459	443	6.24
20	B₁	168	162	0.01
21	B₂	3242	3128	0.08
22	B₂	1602	1546	78.49
23	B₂	1518	1464	62.45
24	B₂	1356	1308	3.50
25	B₂	1313	1267	0.01
26	B₂	1231	1188	0.33
27	B₂	1109	1070	21.41
28	B₂	764	737	90.92
29	B₂	425	410	10.59
30	B₂	342	330	0.41

Atom	y (Å)	z (Å)
C1	0.000	2.097
C2	1.214	1.405
C3	-1.214	1.405
C4	1.185	0.017
C5	-1.185	0.017
C6	0.000	-0.707
Cl7	2.765	-0.902
Cl8	-2.765	-0.902
H9	0.000	3.180
H10	2.159	1.930
H11	-2.159	1.930
H12	0.000	-1.787

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.3975	1.3975	2.3937	2.3937	2.8037	4.0795	4.0795	1.0830	2.1657	2.1657	3.8838
C2	1.3975		2.4281	1.3879	2.7714	2.4356	2.7800	4.5998	2.1507	1.0812	3.4139	3.4147
C3	1.3975	2.4281		2.7714	1.3879	2.4356	4.5998	2.7800	2.1507	3.4139	1.0812	3.4147
C4	2.3937	1.3879	2.7714		2.3698	1.3885	1.8284	4.0559	3.3775	2.1465	3.8524	2.1583
C5	2.3937	2.7714	1.3879	2.3698		1.3885	4.0559	1.8284	3.3775	3.8524	2.1465	2.1583
C6	2.8037	2.4356	2.4356	1.3885	1.3885		2.7723	2.7723	3.8867	3.4078	3.4078	1.0801
Cl7	4.0795	2.7800	4.5998	1.8284	4.0559	2.7723		5.5309	4.9306	2.8961	5.6808	2.9035
Cl8	4.0795	4.5998	2.7800	4.0559	1.8284	2.7723	5.5309		4.9306	5.6808	2.8961	2.9035
H9	1.0830	2.1507	2.1507	3.3775	3.3775	3.8867	4.9306	4.9306		2.4950	2.4950	4.9668
H10	2.1657	1.0812	3.4139	2.1465	3.8524	3.4078	2.8961	5.6808	2.4950		4.3184	4.2983
H11	2.1657	3.4139	1.0812	3.8524	2.1465	3.4078	5.6808	2.8961	2.4950	4.3184		4.2983
H12	3.8838	3.4147	3.4147	2.1583	2.1583	1.0801	2.9035	2.9035	4.9668	4.2983	4.2983

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	118.486	C1	C2	H10	121.257
C1	C3	C5	118.486	C1	C3	H11	121.257
C2	C1	C3	120.619	C2	C1	H9	119.691
C2	C4	C6	122.626	C2	C4	Cl7	118.980
C3	C1	H9	119.691	C3	C5	C6	122.626
C3	C5	Cl8	118.980	C4	C2	H10	120.256
C4	C6	C5	117.157	C4	C6	H12	121.422
C5	C3	H11	120.256	C5	C6	H12	121.422
C6	C4	Cl7	118.394	C6	C5	Cl8	118.394

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

using model chemistry: B3LYPultrafine/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	-0.170
2	C	-0.155
3	C	-0.155
4	C	-0.261
5	C	-0.261
6	C	-0.123
7	Cl	0.107
8	Cl	0.107
9	H	0.213
10	H	0.226
11	H	0.226
12	H	0.246

<r²>	443.137
(<r²>)^1/2	21.051

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

using model chemistry: B3LYPultrafine/3-21G

States and conformations

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