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 CH₃CCl(CH₃)CH₃ (Propane, 2-chloro-2-methyl-)

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

States and conformations

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

Point Group is C_3v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.346
Cl2	0.000	0.000	1.470
C3	0.000	1.450	-0.807
C4	1.256	-0.725	-0.807
C5	-1.256	-0.725	-0.807
H6	0.000	1.479	-1.899
H7	1.281	-0.740	-1.899
H8	-1.281	-0.740	-1.899
H9	0.885	1.973	-0.446
H10	-0.885	1.973	-0.446
H11	1.266	-1.753	-0.446
H12	2.151	-0.220	-0.446
H13	-2.151	-0.220	-0.446
H14	-1.266	-1.753	-0.446

Atom - Atom Distances (Å)

	C1	Cl2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.8158	1.5220	1.5220	1.5220	2.1448	2.1448	2.1448	2.1644	2.1644	2.1644	2.1644	2.1644	2.1644
Cl2	1.8158		2.6997	2.6997	2.6997	3.6792	3.6792	3.6792	2.8884	2.8884	2.8884	2.8884	2.8884	2.8884
C3	1.5220	2.6997		2.5121	2.5121	1.0920	2.7622	2.7622	1.0894	1.0894	3.4631	2.7472	2.7472	3.4631
C4	1.5220	2.6997	2.5121		2.5121	2.7622	1.0920	2.7622	2.7472	3.4631	1.0894	1.0894	3.4631	2.7472
C5	1.5220	2.6997	2.5121	2.5121		2.7622	2.7622	1.0920	3.4631	2.7472	2.7472	3.4631	1.0894	1.0894
H6	2.1448	3.6792	1.0920	2.7622	2.7622		2.5624	2.5624	1.7717	1.7717	3.7632	3.1027	3.1027	3.7632
H7	2.1448	3.6792	2.7622	1.0920	2.7622	2.5624		2.5624	3.1027	3.7632	1.7717	1.7717	3.7632	3.1027
H8	2.1448	3.6792	2.7622	2.7622	1.0920	2.5624	2.5624		3.7632	3.1027	3.1027	3.7632	1.7717	1.7717
H9	2.1644	2.8884	1.0894	2.7472	3.4631	1.7717	3.1027	3.7632		1.7698	3.7449	2.5319	3.7449	4.3017
H10	2.1644	2.8884	1.0894	3.4631	2.7472	1.7717	3.7632	3.1027	1.7698		4.3017	3.7449	2.5319	3.7449
H11	2.1644	2.8884	3.4631	1.0894	2.7472	3.7632	1.7717	3.1027	3.7449	4.3017		1.7698	3.7449	2.5319
H12	2.1644	2.8884	2.7472	1.0894	3.4631	3.1027	1.7717	3.7632	2.5319	3.7449	1.7698		4.3017	3.7449
H13	2.1644	2.8884	2.7472	3.4631	1.0894	3.1027	3.7632	1.7717	3.7449	2.5319	3.7449	4.3017		1.7698
H14	2.1644	2.8884	3.4631	2.7472	1.0894	3.7632	3.1027	1.7717	4.3017	3.7449	2.5319	3.7449	1.7698

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C3	H6	109.163		C1	C3	H9	110.870
C1	C3	H10	110.870		C1	C4	H7	109.163
C1	C4	H11	110.870		C1	C4	H12	110.870
C1	C5	H8	109.163		C1	C5	H13	110.870
C1	C5	H14	110.870		Cl2	C1	C3	107.640
Cl2	C1	C4	107.640		Cl2	C1	C5	107.640
C3	C1	C4	111.238		C3	C1	C5	111.238
C4	C1	C5	111.238		H6	C3	H9	108.620
H6	C3	H10	108.620		H7	C4	H11	108.620
H7	C4	H12	108.620		H8	C5	H13	108.620
H8	C5	H14	108.620		H9	C3	H10	108.639
H11	C4	H12	108.639		H13	C5	H14	108.639