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	hartrees
Energy at 0K	-1075.958465
Energy at 298.15K
HF Energy	-1075.116799
Nuclear repulsion energy	327.972669

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.399	-3.387	0.000
Cl2	0.399	3.387	0.000
C3	-0.525	1.852	0.000
C4	0.525	-1.852	0.000
C5	0.399	0.651	0.000
C6	-0.399	-0.651	0.000
H7	-1.156	1.861	0.887
H8	-1.156	1.861	-0.887
H9	1.156	-1.861	-0.887
H10	1.156	-1.861	0.887
H11	1.044	0.696	-0.880
H12	-1.044	-0.696	-0.880
H13	-1.044	-0.696	0.880
H14	1.044	0.696	0.880

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		6.8208	5.2408	1.7917	4.1165	2.7356	5.3756	5.3756	2.3527	2.3527	4.4197	2.9034	2.9034	4.4197
Cl2	6.8208		1.7917	5.2408	2.7356	4.1165	2.3527	2.3527	5.3756	5.3756	2.9034	4.4197	4.4197	2.9034
C3	5.2408	1.7917		3.8509	1.5158	2.5069	1.0883	1.0883	4.1714	4.1714	2.1389	2.7461	2.7461	2.1389
C4	1.7917	5.2408	3.8509		2.5069	1.5158	4.1714	4.1714	1.0883	1.0883	2.7461	2.1389	2.1389	2.7461
C5	4.1165	2.7356	1.5158	2.5069		1.5281	2.1607	2.1607	2.7694	2.7694	1.0923	2.1624	2.1624	1.0923
C6	2.7356	4.1165	2.5069	1.5158	1.5281		2.7694	2.7694	2.1607	2.1607	2.1624	1.0923	1.0923	2.1624
H7	5.3756	2.3527	1.0883	4.1714	2.1607	2.7694		1.7739	4.7267	4.3812	3.0529	3.1106	2.5597	2.4893
H8	5.3756	2.3527	1.0883	4.1714	2.1607	2.7694	1.7739		4.3812	4.7267	2.4893	2.5597	3.1106	3.0529
H9	2.3527	5.3756	4.1714	1.0883	2.7694	2.1607	4.7267	4.3812		1.7739	2.5597	2.4893	3.0529	3.1106
H10	2.3527	5.3756	4.1714	1.0883	2.7694	2.1607	4.3812	4.7267	1.7739		3.1106	3.0529	2.4893	2.5597
H11	4.4197	2.9034	2.1389	2.7461	1.0923	2.1624	3.0529	2.4893	2.5597	3.1106		2.5103	3.0664	1.7610
H12	2.9034	4.4197	2.7461	2.1389	2.1624	1.0923	3.1106	2.5597	2.4893	3.0529	2.5103		1.7610	3.0664
H13	2.9034	4.4197	2.7461	2.1389	2.1624	1.0923	2.5597	3.1106	3.0529	2.4893	3.0664	1.7610		2.5103
H14	4.4197	2.9034	2.1389	2.7461	1.0923	2.1624	2.4893	3.0529	3.1106	2.5597	1.7610	3.0664	2.5103

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C4	C6	111.328	Cl1	C4	H9	107.010
Cl1	C4	H10	107.010	Cl2	C3	C5	111.328
Cl2	C3	H7	107.010	Cl2	C3	H8	107.010
C3	C5	C6	110.887	C3	C5	H11	109.112
C3	C5	H14	109.112	C4	C6	C5	110.887
C4	C6	H12	109.112	C4	C6	H13	109.112
C5	C3	H7	111.077	C5	C3	H8	111.077
C5	C6	H12	110.109	C5	C6	H13	110.109
C6	C4	H9	111.077	C6	C4	H10	111.077
C6	C5	H11	110.109	C6	C5	H14	110.109
H7	C3	H8	109.166	H9	C4	H10	109.166
H11	C5	H14	107.435	H12	C6	H13	107.435

All results from a given calculation for C₄H₈Cl₂ (1,4-Dichlorobutane)

using model chemistry: MP2/6-31+G**

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 C4H8Cl2 (1,4-Dichlorobutane)

using model chemistry: MP2/6-31+G**

States and conformations

All results from a given calculation for C₄H₈Cl₂ (1,4-Dichlorobutane)