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: CCD/aug-cc-pVTZ

States and conformations

Geometric Data calculated at CCD/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.411	-2.172	0.000
C2	0.026	-1.084	0.000
C3	-0.445	0.310	0.000
C4	0.026	1.027	1.269
C5	0.026	1.027	-1.269
H6	-1.537	0.269	0.000
H7	-0.361	2.046	1.278
H8	-0.322	0.514	2.165
H9	1.115	1.070	1.299
H10	-0.361	2.046	-1.278
H11	-0.322	0.514	-2.165
H12	1.115	1.070	-1.299

Atom - Atom Distances (Å)

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1532	2.6252	3.4622	3.4622	3.1219	4.4734	3.5262	3.5624	4.4734	3.5262	3.5624
C2	1.1532		1.4721	2.4632	2.4632	2.0671	3.4027	2.7132	2.7411	3.4027	2.7132	2.7411
C3	2.6252	1.4721		1.5319	1.5319	1.0919	2.1567	2.1779	2.1678	2.1567	2.1779	2.1678
C4	3.4622	2.4632	1.5319		2.5385	2.1511	1.0900	1.0890	1.0903	2.7703	3.4895	2.7896
C5	3.4622	2.4632	1.5319	2.5385		2.1511	2.7703	3.4895	2.7896	1.0900	1.0890	1.0903
H6	3.1219	2.0671	1.0919	2.1511	2.1511		2.4844	2.4945	3.0594	2.4844	2.4945	3.0594
H7	4.4734	3.4027	2.1567	1.0900	2.7703	2.4844		1.7706	1.7694	2.5552	3.7680	3.1253
H8	3.5262	2.7132	2.1779	1.0890	3.4895	2.4945	1.7706		1.7675	3.7680	4.3296	3.7907
H9	3.5624	2.7411	2.1678	1.0903	2.7896	3.0594	1.7694	1.7675		3.1253	3.7907	2.5973
H10	4.4734	3.4027	2.1567	2.7703	1.0900	2.4844	2.5552	3.7680	3.1253		1.7706	1.7694
H11	3.5262	2.7132	2.1779	3.4895	1.0890	2.4945	3.7680	4.3296	3.7907	1.7706		1.7675
H12	3.5624	2.7411	2.1678	2.7896	1.0903	3.0594	3.1253	3.7907	2.5973	1.7694	1.7675

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	179.212		C2	C3	C4	110.149
C2	C3	C5	110.149		C2	C3	H6	106.509
C3	C4	H7	109.532		C3	C4	H8	111.272
C3	C4	H9	110.391		C3	C5	H10	109.532
C3	C5	H11	111.272		C3	C5	H12	110.391
C4	C3	C5	111.899		C4	C3	H6	108.987
C5	C3	H6	108.987		H7	C4	H8	108.692
H7	C4	H9	108.493		H8	C4	H9	108.396
H10	C5	H11	108.692		H10	C5	H12	108.493
H11	C5	H12	108.396