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	hartrees
Energy at 0K	-1149.741806
Energy at 298.15K
HF Energy	-1148.569580
Nuclear repulsion energy	446.090460

Atom	y (Å)	z (Å)
C1	0.000	1.390
C2	0.000	-1.390
C3	1.221	0.702
C4	-1.221	0.702
C5	-1.221	-0.702
C6	1.221	-0.702
Cl7	0.000	3.143
Cl8	0.000	-3.143
H9	2.159	1.255
H10	-2.159	1.255
H11	-2.159	-1.255
H12	2.159	-1.255

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7792	1.4013	1.4013	2.4217	2.4217	1.7539	4.5331	2.1637	2.1637	3.4144	3.4144
C2	2.7792		2.4217	2.4217	1.4013	1.4013	4.5331	1.7539	3.4144	3.4144	2.1637	2.1637
C3	1.4013	2.4217		2.4419	2.8165	1.4036	2.7299	4.0344	1.0896	3.4254	3.9060	2.1704
C4	1.4013	2.4217	2.4419		1.4036	2.8165	2.7299	4.0344	3.4254	1.0896	2.1704	3.9060
C5	2.4217	1.4013	2.8165	1.4036		2.4419	4.0344	2.7299	3.9060	2.1704	1.0896	3.4254
C6	2.4217	1.4013	1.4036	2.8165	2.4419		4.0344	2.7299	2.1704	3.9060	3.4254	1.0896
Cl7	1.7539	4.5331	2.7299	2.7299	4.0344	4.0344		6.2870	2.8686	2.8686	4.9002	4.9002
Cl8	4.5331	1.7539	4.0344	4.0344	2.7299	2.7299	6.2870		4.9002	4.9002	2.8686	2.8686
H9	2.1637	3.4144	1.0896	3.4254	3.9060	2.1704	2.8686	4.9002		4.3190	4.9956	2.5105
H10	2.1637	3.4144	3.4254	1.0896	2.1704	3.9060	2.8686	4.9002	4.3190		2.5105	4.9956
H11	3.4144	2.1637	3.9060	2.1704	1.0896	3.4254	4.9002	2.8686	4.9956	2.5105		4.3190
H12	3.4144	2.1637	2.1704	3.9060	3.4254	1.0896	4.9002	2.8686	2.5105	4.9956	4.3190

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.394	C1	C3	H9	120.079
C1	C4	C5	119.394	C1	C4	H10	120.079
C2	C5	C4	119.394	C2	C5	H11	120.079
C2	C6	C3	119.394	C2	C6	H12	120.079
C3	C1	C4	121.211	C3	C1	Cl7	119.394
C3	C6	H12	120.526	C4	C1	Cl7	119.394
C4	C5	H11	120.526	C5	C2	C6	121.211
C5	C2	Cl8	119.394	C5	C4	H10	120.526
C6	C2	Cl8	119.394	C6	C3	H9	120.526

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

using model chemistry: MP3=FULL/aug-cc-pVDZ

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: MP3=FULL/aug-cc-pVDZ

States and conformations

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