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	hartrees
Energy at 0K	-1150.027991
Energy at 298.15K
HF Energy	-1148.651035
Nuclear repulsion energy	449.755110

Atom	y (Å)	z (Å)
C1	0.000	1.379
C2	0.000	-1.379
C3	1.210	0.696
C4	-1.210	0.696
C5	-1.210	-0.696
C6	1.210	-0.696
Cl7	0.000	3.119
Cl8	0.000	-3.119
H9	2.140	1.244
H10	-2.140	1.244
H11	-2.140	-1.244
H12	2.140	-1.244

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7581	1.3893	1.3893	2.4016	2.4016	1.7403	4.4984	2.1446	2.1446	3.3855	3.3855
C2	2.7581		2.4016	2.4016	1.3893	1.3893	4.4984	1.7403	3.3855	3.3855	2.1446	2.1446
C3	1.3893	2.4016		2.4193	2.7909	1.3913	2.7088	4.0022	1.0802	3.3946	3.8710	2.1515
C4	1.3893	2.4016	2.4193		1.3913	2.7909	2.7088	4.0022	3.3946	1.0802	2.1515	3.8710
C5	2.4016	1.3893	2.7909	1.3913		2.4193	4.0022	2.7088	3.8710	2.1515	1.0802	3.3946
C6	2.4016	1.3893	1.3913	2.7909	2.4193		4.0022	2.7088	2.1515	3.8710	3.3946	1.0802
Cl7	1.7403	4.4984	2.7088	2.7088	4.0022	4.0022		6.2387	2.8456	2.8456	4.8601	4.8601
Cl8	4.4984	1.7403	4.0022	4.0022	2.7088	2.7088	6.2387		4.8601	4.8601	2.8456	2.8456
H9	2.1446	3.3855	1.0802	3.3946	3.8710	2.1515	2.8456	4.8601		4.2806	4.9512	2.4882
H10	2.1446	3.3855	3.3946	1.0802	2.1515	3.8710	2.8456	4.8601	4.2806		2.4882	4.9512
H11	3.3855	2.1446	3.8710	2.1515	1.0802	3.3946	4.8601	2.8456	4.9512	2.4882		4.2806
H12	3.3855	2.1446	2.1515	3.8710	3.3946	1.0802	4.8601	2.8456	2.4882	4.9512	4.2806

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.463	C1	C3	H9	120.027
C1	C4	C5	119.463	C1	C4	H10	120.027
C2	C5	C4	119.463	C2	C5	H11	120.027
C2	C6	C3	119.463	C2	C6	H12	120.027
C3	C1	C4	121.074	C3	C1	Cl7	119.463
C3	C6	H12	120.510	C4	C1	Cl7	119.463
C4	C5	H11	120.510	C5	C2	C6	121.074
C5	C2	Cl8	119.463	C5	C4	H10	120.510
C6	C2	Cl8	119.463	C6	C3	H9	120.510

All results from a given calculation for C₆H₄Cl₂ (1,4-dichlorobenzene)

using model chemistry: QCISD/aug-cc-pVTZ

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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All results from a given calculation for C6H4Cl2 (1,4-dichlorobenzene)

using model chemistry: QCISD/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₄Cl₂ (1,4-dichlorobenzene)