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, 2,3-dichloro-, (r*,s*)-)

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

States and conformations

Geometric Data calculated at MP2/6-31+G**

Point Group is C_i

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.942	1.180	-1.548
Cl2	0.942	-1.180	1.548
C3	-1.866	-0.439	0.406
C4	1.866	0.439	-0.406
C5	-0.649	0.395	0.052
C6	0.649	-0.395	-0.052
H7	-2.759	0.183	0.385
H8	2.759	-0.183	-0.385
H9	1.753	0.860	-1.403
H10	-1.753	-0.860	1.403
H11	-1.990	-1.250	-0.311
H12	1.990	1.250	0.311
H13	0.515	-1.211	-0.764
H14	-0.515	1.211	0.764

Atom - Atom Distances (Å)

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		4.3249	2.7008	3.1201	1.8060	2.6929	2.8343	4.1116	2.7175	3.6786	2.9218	3.4718	2.9075	2.3510
Cl2	4.3249		3.1201	2.7008	2.6929	1.8060	4.1116	2.8343	3.6786	2.7175	3.4718	2.9218	2.3510	2.9075
C3	2.7008	3.1201		3.9185	1.5168	2.5569	1.0883	4.6988	4.2494	1.0882	1.0901	4.2104	2.7631	2.1614
C4	3.1201	2.7008	3.9185		2.5569	1.5168	4.6988	1.0883	1.0882	4.2494	4.2104	1.0901	2.1614	2.7631
C5	1.8060	2.6929	1.5168	2.5569		1.5238	2.1462	3.4844	2.8469	2.1495	2.1532	2.7863	2.1448	1.0907
C6	2.6929	1.8060	2.5569	1.5168	1.5238		3.4844	2.1462	2.1495	2.8469	2.7863	2.1532	1.0907	2.1448
H7	2.8343	4.1116	1.0883	4.6988	2.1462	3.4844		5.5832	4.9003	1.7711	1.7691	4.8677	3.7392	2.4966
H8	4.1116	2.8343	4.6988	1.0883	3.4844	2.1462	5.5832		1.7711	4.9003	4.8677	1.7691	2.4966	3.7392
H9	2.7175	3.6786	4.2494	1.0882	2.8469	2.1495	4.9003	1.7711		4.8092	4.4335	1.7737	2.4957	3.1566
H10	3.6786	2.7175	1.0882	4.2494	2.1495	2.8469	1.7711	4.9003	4.8092		1.7737	4.4335	3.1566	2.4957
H11	2.9218	3.4718	1.0901	4.2104	2.1532	2.7863	1.7691	4.8677	4.4335	1.7737		4.7410	2.5461	3.0634
H12	3.4718	2.9218	4.2104	1.0901	2.7863	2.1532	4.8677	1.7691	1.7737	4.4335	4.7410		3.0634	2.5461
H13	2.9075	2.3510	2.7631	2.1614	2.1448	1.0907	3.7392	2.4966	2.4957	3.1566	2.5461	3.0634		3.0426
H14	2.3510	2.9075	2.1614	2.7631	1.0907	2.1448	2.4966	3.7392	3.1566	2.4957	3.0634	2.5461	3.0426

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl1	C5	C3	108.430		Cl1	C5	C6	107.640
Cl1	C5	H14	105.852		Cl2	C6	C4	108.430
Cl2	C6	C5	107.640		Cl2	C6	H13	105.852
C3	C5	C6	114.473		C3	C5	H14	110.917
C4	C6	C5	114.473		C4	C6	H13	110.917
C5	C3	H7	109.846		C5	C3	H10	110.113
C5	C3	H11	110.296		C5	C6	H13	109.120
C6	C4	H8	109.846		C6	C4	H9	110.113
C6	C4	H12	110.296		C6	C5	H14	109.120
H7	C3	H10	108.921		H7	C3	H11	108.601
H8	C4	H9	108.921		H8	C4	H12	108.601
H9	C4	H12	109.029		H10	C3	H11	109.029