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	hartrees
Energy at 0K	-1150.002380
Energy at 298.15K
HF Energy	-1148.648943
Nuclear repulsion energy	449.823990

Atom	y (Å)	z (Å)
C1	0.000	1.380
C2	0.000	-1.380
C3	1.209	0.695
C4	-1.209	0.695
C5	-1.209	-0.695
C6	1.209	-0.695
Cl7	0.000	3.120
Cl8	0.000	-3.120
H9	2.139	1.242
H10	-2.139	1.242
H11	-2.139	-1.242
H12	2.139	-1.242

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7607	1.3893	1.3893	2.4019	2.4019	1.7394	4.5001	2.1438	2.1438	3.3842	3.3842
C2	2.7607		2.4019	2.4019	1.3893	1.3893	4.5001	1.7394	3.3842	3.3842	2.1438	2.1438
C3	1.3893	2.4019		2.4173	2.7888	1.3907	2.7090	4.0020	1.0793	3.3923	3.8680	2.1492
C4	1.3893	2.4019	2.4173		1.3907	2.7888	2.7090	4.0020	3.3923	1.0793	2.1492	3.8680
C5	2.4019	1.3893	2.7888	1.3907		2.4173	4.0020	2.7090	3.8680	2.1492	1.0793	3.3923
C6	2.4019	1.3893	1.3907	2.7888	2.4173		4.0020	2.7090	2.1492	3.8680	3.3923	1.0793
Cl7	1.7394	4.5001	2.7090	2.7090	4.0020	4.0020		6.2395	2.8466	2.8466	4.8580	4.8580
Cl8	4.5001	1.7394	4.0020	4.0020	2.7090	2.7090	6.2395		4.8580	4.8580	2.8466	2.8466
H9	2.1438	3.3842	1.0793	3.3923	3.8680	2.1492	2.8466	4.8580		4.2786	4.9473	2.4837
H10	2.1438	3.3842	3.3923	1.0793	2.1492	3.8680	2.8466	4.8580	4.2786		2.4837	4.9473
H11	3.3842	2.1438	3.8680	2.1492	1.0793	3.3923	4.8580	2.8466	4.9473	2.4837		4.2786
H12	3.3842	2.1438	2.1492	3.8680	3.3923	1.0793	4.8580	2.8466	2.4837	4.9473	4.2786

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.543	C1	C3	H9	120.033
C1	C4	C5	119.543	C1	C4	H10	120.033
C2	C5	C4	119.543	C2	C5	H11	120.033
C2	C6	C3	119.543	C2	C6	H12	120.033
C3	C1	C4	120.914	C3	C1	Cl7	119.543
C3	C6	H12	120.424	C4	C1	Cl7	119.543
C4	C5	H11	120.424	C5	C2	C6	120.914
C5	C2	Cl8	119.543	C5	C4	H10	120.424
C6	C2	Cl8	119.543	C6	C3	H9	120.424

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

using model chemistry: CCSD/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: CCSD/cc-pVTZ

States and conformations

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