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	hartrees
Energy at 0K	-1149.655016
Energy at 298.15K
HF Energy	-1148.633263
Nuclear repulsion energy	453.806441

Atom	y (Å)	z (Å)
C1	0.000	1.372
C2	0.000	-1.372
C3	1.197	0.689
C4	-1.197	0.689
C5	-1.197	-0.689
C6	1.197	-0.689
Cl7	0.000	3.093
Cl8	0.000	-3.093
H9	2.123	1.229
H10	-2.123	1.229
H11	-2.123	-1.229
H12	2.123	-1.229

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7431	1.3778	1.3778	2.3833	2.3833	1.7210	4.4641	2.1274	2.1274	3.3570	3.3570
C2	2.7431		2.3833	2.3833	1.3778	1.3778	4.4641	1.7210	3.3570	3.3570	2.1274	2.1274
C3	1.3778	2.3833		2.3941	2.7627	1.3787	2.6848	3.9669	1.0715	3.3633	3.8342	2.1302
C4	1.3778	2.3833	2.3941		1.3787	2.7627	2.6848	3.9669	3.3633	1.0715	2.1302	3.8342
C5	2.3833	1.3778	2.7627	1.3787		2.3941	3.9669	2.6848	3.8342	2.1302	1.0715	3.3633
C6	2.3833	1.3778	1.3787	2.7627	2.3941		3.9669	2.6848	2.1302	3.8342	3.3633	1.0715
Cl7	1.7210	4.4641	2.6848	2.6848	3.9669	3.9669		6.1851	2.8245	2.8245	4.8149	4.8149
Cl8	4.4641	1.7210	3.9669	3.9669	2.6848	2.6848	6.1851		4.8149	4.8149	2.8245	2.8245
H9	2.1274	3.3570	1.0715	3.3633	3.8342	2.1302	2.8245	4.8149		4.2453	4.9057	2.4584
H10	2.1274	3.3570	3.3633	1.0715	2.1302	3.8342	2.8245	4.8149	4.2453		2.4584	4.9057
H11	3.3570	2.1274	3.8342	2.1302	1.0715	3.3633	4.8149	2.8245	4.9057	2.4584		4.2453
H12	3.3570	2.1274	2.1302	3.8342	3.3633	1.0715	4.8149	2.8245	2.4584	4.9057	4.2453

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.678	C1	C3	H9	120.069
C1	C4	C5	119.678	C1	C4	H10	120.069
C2	C5	C4	119.678	C2	C5	H11	120.069
C2	C6	C3	119.678	C2	C6	H12	120.069
C3	C1	C4	120.645	C3	C1	Cl7	119.678
C3	C6	H12	120.254	C4	C1	Cl7	119.678
C4	C5	H11	120.254	C5	C2	C6	120.645
C5	C2	Cl8	119.678	C5	C4	H10	120.254
C6	C2	Cl8	119.678	C6	C3	H9	120.254

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

using model chemistry: CID/6-311+G(3df,2p)

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: CID/6-311+G(3df,2p)

States and conformations

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