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: MP3/6-31+G**

States and conformations

Geometric Data calculated at MP3/6-31+G**

Point Group is C_i

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.948	1.184	-1.553
Cl2	0.948	-1.184	1.553
C3	-1.870	-0.439	0.407
C4	1.870	0.439	-0.407
C5	-0.652	0.395	0.049
C6	0.652	-0.395	-0.049
H7	-2.761	0.183	0.389
H8	2.761	-0.183	-0.389
H9	1.757	0.863	-1.401
H10	-1.757	-0.863	1.401
H11	-1.998	-1.249	-0.310
H12	1.998	1.249	0.310
H13	0.519	-1.209	-0.758
H14	-0.519	1.209	0.758

Atom - Atom Distances (Å)

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		4.3410	2.7059	3.1326	1.8098	2.7043	2.8380	4.1210	2.7284	3.6829	2.9259	3.4862	2.9170	2.3503
Cl2	4.3410		3.1326	2.7059	2.7043	1.8098	4.1210	2.8380	3.6829	2.7284	3.4862	2.9259	2.3503	2.9170
C3	2.7059	3.1326		3.9277	1.5195	2.5634	1.0866	4.7061	4.2566	1.0867	1.0884	4.2216	2.7676	2.1597
C4	3.1326	2.7059	3.9277		2.5634	1.5195	4.7061	1.0866	1.0867	4.2566	4.2216	1.0884	2.1597	2.7676
C5	1.8098	2.7043	1.5195	2.5634		1.5275	2.1468	3.4890	2.8500	2.1518	2.1546	2.7960	2.1436	1.0873
C6	2.7043	1.8098	2.5634	1.5195	1.5275		3.4890	2.1468	2.1518	2.8500	2.7960	2.1546	1.0873	2.1436
H7	2.8380	4.1210	1.0866	4.7061	2.1468	3.4890		5.5884	4.9065	1.7683	1.7663	4.8773	3.7433	2.4926
H8	4.1210	2.8380	4.7061	1.0866	3.4890	2.1468	5.5884		1.7683	4.9065	4.8773	1.7663	2.4926	3.7433
H9	2.7284	3.6829	4.2566	1.0867	2.8500	2.1518	4.9065	1.7683		4.8137	4.4435	1.7703	2.4970	3.1562
H10	3.6829	2.7284	1.0867	4.2566	2.1518	2.8500	1.7683	4.9065	4.8137		1.7703	4.4435	3.1562	2.4970
H11	2.9259	3.4862	1.0884	4.2216	2.1546	2.7960	1.7663	4.8773	4.4435	1.7703		4.7525	2.5571	3.0602
H12	3.4862	2.9259	4.2216	1.0884	2.7960	2.1546	4.8773	1.7663	1.7703	4.4435	4.7525		3.0602	2.5571
H13	2.9170	2.3503	2.7676	2.1597	2.1436	1.0873	3.7433	2.4926	2.4970	3.1562	2.5571	3.0602		3.0366
H14	2.3503	2.9170	2.1597	2.7676	1.0873	2.1436	2.4926	3.7433	3.1562	2.4970	3.0602	2.5571	3.0366

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl1	C5	C3	108.423		Cl1	C5	C6	107.961
Cl1	C5	H14	105.721		Cl2	C6	C4	108.423
Cl2	C6	C5	107.961		Cl2	C6	H13	105.721
C3	C5	C6	114.558		C3	C5	H14	110.802
C4	C6	C5	114.558		C4	C6	H13	110.802
C5	C3	H7	109.810		C5	C3	H10	110.204
C5	C3	H11	110.324		C5	C6	H13	108.965
C6	C4	H8	109.810		C6	C4	H9	110.204
C6	C4	H12	110.324		C6	C5	H14	108.965
H7	C3	H10	108.908		H7	C3	H11	108.603
H8	C4	H9	108.908		H8	C4	H12	108.603
H9	C4	H12	108.956		H10	C3	H11	108.956