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 CH₃CH(CH₃)CN (Propanenitrile, 2-methyl-)

using model chemistry: MP4/aug-cc-pVTZ

States and conformations

Geometric Data calculated at MP4/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.151	-2.220	0.000
C2	-0.109	-1.076	0.000
C3	-0.409	0.365	0.000
C4	0.151	1.019	1.271
C5	0.151	1.019	-1.271
H6	-1.500	0.460	0.000
H7	-0.107	2.081	1.278
H8	-0.258	0.553	2.169
H9	1.239	0.925	1.296
H10	-0.107	2.081	-1.278
H11	-0.258	0.553	-2.169
H12	1.239	0.925	-1.296

Atom - Atom Distances (Å)

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1729	2.6456	3.4801	3.4801	3.1478	4.4947	3.5442	3.5717	4.4947	3.5442	3.5717
C2	1.1729		1.4727	2.4648	2.4648	2.0728	3.4064	2.7167	2.7389	3.4064	2.7167	2.7389
C3	2.6456	1.4727		1.5352	1.5352	1.0951	2.1609	2.1821	2.1703	2.1609	2.1821	2.1703
C4	3.4801	2.4648	1.5352		2.5418	2.1575	1.0925	1.0913	1.0926	2.7733	3.4951	2.7898
C5	3.4801	2.4648	1.5352	2.5418		2.1575	2.7733	3.4951	2.7898	1.0925	1.0913	1.0926
H6	3.1478	2.0728	1.0951	2.1575	2.1575		2.4910	2.5010	3.0660	2.4910	2.5010	3.0660
H7	4.4947	3.4064	2.1609	1.0925	2.7733	2.4910		1.7752	1.7741	2.5564	3.7735	3.1265
H8	3.5442	2.7167	2.1821	1.0913	3.4951	2.5010	1.7752		1.7723	3.7735	4.3374	3.7928
H9	3.5717	2.7389	2.1703	1.0926	2.7898	3.0660	1.7741	1.7723		3.1265	3.7928	2.5924
H10	4.4947	3.4064	2.1609	2.7733	1.0925	2.4910	2.5564	3.7735	3.1265		1.7752	1.7741
H11	3.5442	2.7167	2.1821	3.4951	1.0913	2.5010	3.7735	4.3374	3.7928	1.7752		1.7723
H12	3.5717	2.7389	2.1703	2.7898	1.0926	3.0660	3.1265	3.7928	2.5924	1.7741	1.7723

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	179.004		C2	C3	C4	110.037
C2	C3	C5	110.037		C2	C3	H6	106.728
C3	C4	H7	109.493		C3	C4	H8	111.237
C3	C4	H9	110.226		C3	C5	H10	109.493
C3	C5	H11	111.237		C3	C5	H12	110.226
C4	C3	C5	111.756		C4	C3	H6	109.071
C5	C3	H6	109.071		H7	C4	H8	108.764
H7	C4	H9	108.573		H8	C4	H9	108.490
H10	C5	H11	108.764		H10	C5	H12	108.573
H11	C5	H12	108.490