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: CCSD(T)=FULL/aug-cc-pVDZ

States and conformations

Geometric Data calculated at CCSD(T)=FULL/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.426	-2.201	0.000
C2	0.024	-1.093	0.000
C3	-0.453	0.317	0.000
C4	0.024	1.038	1.279
C5	0.024	1.038	-1.279
H6	-1.558	0.274	0.000
H7	-0.366	2.070	1.286
H8	-0.332	0.521	2.186
H9	1.127	1.078	1.309
H10	-0.366	2.070	-1.286
H11	-0.332	0.521	-2.186
H12	1.127	1.078	-1.309

Atom - Atom Distances (Å)

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1785	2.6668	3.5057	3.5057	3.1720	4.5307	3.5724	3.6004	4.5307	3.5724	3.6004
C2	1.1785		1.4885	2.4856	2.4856	2.0912	3.4372	2.7404	2.7652	3.4372	2.7404	2.7652
C3	2.6668	1.4885		1.5442	1.5442	1.1060	2.1763	2.1985	2.1887	2.1763	2.1985	2.1887
C4	3.5057	2.4856	1.5442		2.5585	2.1735	1.1039	1.1027	1.1038	2.7924	3.5214	2.8139
C5	3.5057	2.4856	1.5442	2.5585		2.1735	2.7924	3.5214	2.8139	1.1039	1.1027	1.1038
H6	3.1720	2.0912	1.1060	2.1735	2.1735		2.5101	2.5181	3.0937	2.5101	2.5181	3.0937
H7	4.5307	3.4372	2.1763	1.1039	2.7924	2.5101		1.7922	1.7928	2.5713	3.8016	3.1539
H8	3.5724	2.7404	2.1985	1.1027	3.5214	2.5181	1.7922		1.7912	3.8016	4.3713	3.8281
H9	3.6004	2.7652	2.1887	1.1038	2.8139	3.0937	1.7928	1.7912		3.1539	3.8281	2.6184
H10	4.5307	3.4372	2.1763	2.7924	1.1039	2.5101	2.5713	3.8016	3.1539		1.7922	1.7928
H11	3.5724	2.7404	2.1985	3.5214	1.1027	2.5181	3.8016	4.3713	3.8281	1.7922		1.7912
H12	3.6004	2.7652	2.1887	2.8139	1.1038	3.0937	3.1539	3.8281	2.6184	1.7928	1.7912

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	178.796		C2	C3	C4	110.081
C2	C3	C5	110.081		C2	C3	H6	106.489
C3	C4	H7	109.413		C3	C4	H8	111.226
C3	C4	H9	110.386		C3	C5	H10	109.413
C3	C5	H11	111.226		C3	C5	H12	110.386
C4	C3	C5	111.878		C4	C3	H6	109.077
C5	C3	H6	109.077		H7	C4	H8	108.622
H7	C4	H9	108.593		H8	C4	H9	108.540
H10	C5	H11	108.622		H10	C5	H12	108.593
H11	C5	H12	108.540