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	hartrees
Energy at 0K	-1150.165678
Energy at 298.15K
HF Energy	-1148.649683
Nuclear repulsion energy	451.839289

Atom	y (Å)	z (Å)
C1	0.000	1.374
C2	0.000	-1.374
C3	1.202	0.692
C4	-1.202	0.692
C5	-1.202	-0.692
C6	1.202	-0.692
Cl7	0.000	3.107
Cl8	0.000	-3.107
H9	2.126	1.236
H10	-2.126	1.236
H11	-2.126	-1.236
H12	2.126	-1.236

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7482	1.3824	1.3824	2.3905	2.3905	1.7333	4.4815	2.1305	2.1305	3.3662	3.3662
C2	2.7482		2.3905	2.3905	1.3824	1.3824	4.4815	1.7333	3.3662	3.3662	2.1305	2.1305
C3	1.3824	2.3905		2.4048	2.7746	1.3839	2.6982	3.9851	1.0718	3.3726	3.8464	2.1376
C4	1.3824	2.3905	2.4048		1.3839	2.7746	2.6982	3.9851	3.3726	1.0718	2.1376	3.8464
C5	2.3905	1.3824	2.7746	1.3839		2.4048	3.9851	2.6982	3.8464	2.1376	1.0718	3.3726
C6	2.3905	1.3824	1.3839	2.7746	2.4048		3.9851	2.6982	2.1376	3.8464	3.3726	1.0718
Cl7	1.7333	4.4815	2.6982	2.6982	3.9851	3.9851		6.2148	2.8325	2.8325	4.8356	4.8356
Cl8	4.4815	1.7333	3.9851	3.9851	2.6982	2.6982	6.2148		4.8356	4.8356	2.8325	2.8325
H9	2.1305	3.3662	1.0718	3.3726	3.8464	2.1376	2.8325	4.8356		4.2520	4.9181	2.4715
H10	2.1305	3.3662	3.3726	1.0718	2.1376	3.8464	2.8325	4.8356	4.2520		2.4715	4.9181
H11	3.3662	2.1305	3.8464	2.1376	1.0718	3.3726	4.8356	2.8325	4.9181	2.4715		4.2520
H12	3.3662	2.1305	2.1376	3.8464	3.3726	1.0718	4.8356	2.8325	2.4715	4.9181	4.2520

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.566	C1	C3	H9	119.945
C1	C4	C5	119.566	C1	C4	H10	119.945
C2	C5	C4	119.566	C2	C5	H11	119.945
C2	C6	C3	119.566	C2	C6	H12	119.945
C3	C1	C4	120.867	C3	C1	Cl7	119.566
C3	C6	H12	120.489	C4	C1	Cl7	119.566
C4	C5	H11	120.489	C5	C2	C6	120.867
C5	C2	Cl8	119.566	C5	C4	H10	120.489
C6	C2	Cl8	119.566	C6	C3	H9	120.489

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

using model chemistry: MP3=FULL/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: MP3=FULL/cc-pVTZ

States and conformations

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