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	hartrees
Energy at 0K	-1075.963916
Energy at 298.15K
HF Energy	-1075.118575
Nuclear repulsion energy	351.191705

Atom	x (Å)	y (Å)	z (Å)
C1	-2.175	1.504	-0.103
H2	-2.205	1.522	-1.192
H3	-3.180	1.320	0.271
H4	-1.841	2.480	0.255
C5	-1.214	0.436	0.383
H6	-1.210	0.400	1.473
Cl7	-1.817	-1.185	-0.135
C8	0.199	0.650	-0.134
H9	0.508	1.655	0.166
H10	0.199	0.614	-1.225
C11	1.190	-0.358	0.413
H12	1.204	-0.341	1.501
H13	0.962	-1.363	0.070
Cl14	2.850	0.028	-0.139

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	Cl14
C1		1.0897	1.0886	1.0914	1.5170	2.1527	2.7135	2.5227	2.7001	2.7722	3.8797	4.1703	4.2534	5.2369
H2	1.0897		1.7696	1.7734	2.1552	3.0585	2.9323	2.7679	3.0372	2.5703	4.1997	4.7273	4.4667	5.3756
H3	1.0886	1.7696		1.7717	2.1590	2.4845	2.8811	3.4686	3.7047	3.7622	4.6831	4.8467	4.9394	6.1805
H4	1.0914	1.7734	1.7717		2.1420	2.4913	3.6858	2.7674	2.4907	3.1358	4.1546	4.3333	4.7601	5.3075
C5	1.5170	2.1552	2.1590	2.1420		1.0910	1.8052	1.5197	2.1212	2.1479	2.5313	2.7745	2.8404	4.1173
H6	2.1527	3.0585	2.4845	2.4913	1.0910		2.3384	2.1522	2.4975	3.0518	2.7311	2.5253	3.1300	4.3845
Cl7	2.7135	2.9323	2.8811	3.6858	1.8052	2.3384		2.7263	3.6828	2.9133	3.1659	3.5373	2.7919	4.8214
C8	2.5227	2.7679	3.4686	2.7674	1.5197	2.1522	2.7263		1.0932	1.0918	1.5156	2.1601	2.1630	2.7229
H9	2.7001	3.0372	3.7047	2.4907	2.1212	2.4975	3.6828	1.0932		1.7650	2.1398	2.5005	3.0540	2.8683
H10	2.7722	2.5703	3.7622	3.1358	2.1479	3.0518	2.9133	1.0918	1.7650		2.1468	3.0586	2.4837	2.9240
C11	3.8797	4.1997	4.6831	4.1546	2.5313	2.7311	3.1659	1.5156	2.1398	2.1468		1.0887	1.0863	1.7914
H12	4.1703	4.7273	4.8467	4.3333	2.7745	2.5253	3.5373	2.1601	2.5005	3.0586	1.0887		1.7752	2.3532
H13	4.2534	4.4667	4.9394	4.7601	2.8404	3.1300	2.7919	2.1630	3.0540	2.4837	1.0863	1.7752		2.3540
Cl14	5.2369	5.3756	6.1805	5.3075	4.1173	4.3845	4.8214	2.7229	2.8683	2.9240	1.7914	2.3532	2.3540

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.194	C1	C5	Cl7	109.220
C1	C5	C8	112.344	H2	C1	H3	108.654
H2	C1	H4	108.798	H2	C1	C5	110.462
H3	C1	H4	108.726	H3	C1	C5	110.834
H4	C1	C5	109.320	C5	C8	H9	107.421
C5	C8	H10	109.575	C5	C8	C11	113.015
H6	C5	Cl7	104.991	H6	C5	C8	109.967
Cl7	C5	C8	109.864	C8	C11	H12	111.022
C8	C11	H13	111.401	C8	C11	Cl14	110.575
H9	C8	H10	107.752	H9	C8	C11	109.141
H10	C8	C11	109.776	H12	C11	H13	109.414
H12	C11	Cl14	107.040	H13	C11	Cl14	107.221

All results from a given calculation for C₄H₈Cl₂ (Butane, 1,3-dichloro-)

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 (Butane, 1,3-dichloro-)

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

States and conformations

All results from a given calculation for C₄H₈Cl₂ (Butane, 1,3-dichloro-)