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)/cc-pVTZ

States and conformations

Geometric Data calculated at CCSD(T)/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.418	-2.180	0.000
C2	0.025	-1.085	0.000
C3	-0.449	0.312	0.000
C4	0.025	1.029	1.271
C5	0.025	1.029	-1.271
H6	-1.542	0.271	0.000
H7	-0.360	2.051	1.278
H8	-0.325	0.517	2.168
H9	1.116	1.070	1.300
H10	-0.360	2.051	-1.278
H11	-0.325	0.517	-2.168
H12	1.116	1.070	-1.300

Atom - Atom Distances (Å)

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1633	2.6383	3.4742	3.4742	3.1378	4.4875	3.5393	3.5689	4.4875	3.5393	3.5689
C2	1.1633		1.4751	2.4669	2.4669	2.0720	3.4080	2.7182	2.7425	3.4080	2.7182	2.7425
C3	2.6383	1.4751		1.5344	1.5344	1.0935	2.1597	2.1808	2.1705	2.1597	2.1808	2.1705
C4	3.4742	2.4669	1.5344		2.5415	2.1552	1.0915	1.0905	1.0916	2.7727	3.4938	2.7926
C5	3.4742	2.4669	1.5344	2.5415		2.1552	2.7727	3.4938	2.7926	1.0915	1.0905	1.0916
H6	3.1378	2.0720	1.0935	2.1552	2.1552		2.4893	2.4978	3.0641	2.4893	2.4978	3.0641
H7	4.4875	3.4080	2.1597	1.0915	2.7727	2.4893		1.7729	1.7723	2.5562	3.7715	3.1283
H8	3.5393	2.7182	2.1808	1.0905	3.4938	2.4978	1.7729		1.7702	3.7715	4.3351	3.7951
H9	3.5689	2.7425	2.1705	1.0916	2.7926	3.0641	1.7723	1.7702		3.1283	3.7951	2.5996
H10	4.4875	3.4080	2.1597	2.7727	1.0915	2.4893	2.5562	3.7715	3.1283		1.7729	1.7723
H11	3.5393	2.7182	2.1808	3.4938	1.0905	2.4978	3.7715	4.3351	3.7951	1.7729		1.7702
H12	3.5689	2.7425	2.1705	2.7926	1.0916	3.0641	3.1283	3.7951	2.5996	1.7723	1.7702

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	179.020		C2	C3	C4	110.096
C2	C3	C5	110.096		C2	C3	H6	106.589
C3	C4	H7	109.513		C3	C4	H8	111.245
C3	C4	H9	110.355		C3	C5	H10	109.513
C3	C5	H11	111.245		C3	C5	H12	110.355
C4	C3	C5	111.826		C4	C3	H6	109.041
C5	C3	H6	109.041		H7	C4	H8	108.685
H7	C4	H9	108.547		H8	C4	H9	108.434
H10	C5	H11	108.685		H10	C5	H12	108.547
H11	C5	H12	108.434