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	hartrees
Energy at 0K	-1149.832286
Energy at 298.15K
HF Energy	-1148.531277
Nuclear repulsion energy	449.461302

Atom	y (Å)	z (Å)
C1	0.000	1.380
C2	0.000	-1.380
C3	1.212	0.696
C4	-1.212	0.696
C5	-1.212	-0.696
C6	1.212	-0.696
Cl7	0.000	3.120
Cl8	0.000	-3.120
H9	2.144	1.245
H10	-2.144	1.245
H11	-2.144	-1.245
H12	2.144	-1.245

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7599	1.3913	1.3913	2.4038	2.4038	1.7399	4.4998	2.1486	2.1486	3.3896	3.3896
C2	2.7599		2.4038	2.4038	1.3913	1.3913	4.4998	1.7399	3.3896	3.3896	2.1486	2.1486
C3	1.3913	2.4038		2.4233	2.7949	1.3924	2.7096	4.0038	1.0823	3.4006	3.8771	2.1538
C4	1.3913	2.4038	2.4233		1.3924	2.7949	2.7096	4.0038	3.4006	1.0823	2.1538	3.8771
C5	2.4038	1.3913	2.7949	1.3924		2.4233	4.0038	2.7096	3.8771	2.1538	1.0823	3.4006
C6	2.4038	1.3913	1.3924	2.7949	2.4233		4.0038	2.7096	2.1538	3.8771	3.4006	1.0823
Cl7	1.7399	4.4998	2.7096	2.7096	4.0038	4.0038		6.2397	2.8482	2.8482	4.8633	4.8633
Cl8	4.4998	1.7399	4.0038	4.0038	2.7096	2.7096	6.2397		4.8633	4.8633	2.8482	2.8482
H9	2.1486	3.3896	1.0823	3.4006	3.8771	2.1538	2.8482	4.8633		4.2887	4.9593	2.4904
H10	2.1486	3.3896	3.4006	1.0823	2.1538	3.8771	2.8482	4.8633	4.2887		2.4904	4.9593
H11	3.3896	2.1486	3.8771	2.1538	1.0823	3.4006	4.8633	2.8482	4.9593	2.4904		4.2887
H12	3.3896	2.1486	2.1538	3.8771	3.4006	1.0823	4.8633	2.8482	2.4904	4.9593	4.2887

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.435	C1	C3	H9	120.083
C1	C4	C5	119.435	C1	C4	H10	120.083
C2	C5	C4	119.435	C2	C5	H11	120.083
C2	C6	C3	119.435	C2	C6	H12	120.083
C3	C1	C4	121.130	C3	C1	Cl7	119.435
C3	C6	H12	120.482	C4	C1	Cl7	119.435
C4	C5	H11	120.482	C5	C2	C6	121.130
C5	C2	Cl8	119.435	C5	C4	H10	120.482
C6	C2	Cl8	119.435	C6	C3	H9	120.482

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

using model chemistry: QCISD/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

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