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	hartrees
Energy at 0K	-210.967859
Energy at 298.15K
HF Energy	-210.069760
Nuclear repulsion energy	159.294034

Atom	x (Å)	y (Å)	z (Å)
N1	0.407	-2.175	0.000
C2	0.027	-1.085	0.000
C3	-0.445	0.312	0.000
C4	0.027	1.027	1.270
C5	0.027	1.027	-1.270
H6	-1.536	0.270	0.000
H7	-0.357	2.047	1.278
H8	-0.323	0.516	2.165
H9	1.115	1.069	1.300
H10	-0.357	2.047	-1.278
H11	-0.323	0.516	-2.165
H12	1.115	1.069	-1.300

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1553	2.6290	3.4662	3.4662	3.1231	4.4778	3.5309	3.5659	4.4778	3.5309	3.5659
C2	1.1553		1.4737	2.4642	2.4642	2.0676	3.4045	2.7155	2.7410	3.4045	2.7155	2.7410
C3	2.6290	1.4737		1.5318	1.5318	1.0916	2.1575	2.1784	2.1676	2.1575	2.1784	2.1676
C4	3.4662	2.4642	1.5318		2.5391	2.1510	1.0898	1.0888	1.0900	2.7711	3.4902	2.7914
C5	3.4662	2.4642	1.5318	2.5391		2.1510	2.7711	3.4902	2.7914	1.0898	1.0888	1.0900
H6	3.1231	2.0676	1.0916	2.1510	2.1510		2.4867	2.4941	3.0590	2.4867	2.4941	3.0590
H7	4.4778	3.4045	2.1575	1.0898	2.7711	2.4867		1.7697	1.7682	2.5566	3.7688	3.1267
H8	3.5309	2.7155	2.1784	1.0888	3.4902	2.4941	1.7697		1.7666	3.7688	4.3306	3.7926
H9	3.5659	2.7410	2.1676	1.0900	2.7914	3.0590	1.7682	1.7666		3.1267	3.7926	2.6009
H10	4.4778	3.4045	2.1575	2.7711	1.0898	2.4867	2.5566	3.7688	3.1267		1.7697	1.7682
H11	3.5309	2.7155	2.1784	3.4902	1.0888	2.4941	3.7688	4.3306	3.7926	1.7697		1.7666
H12	3.5659	2.7410	2.1676	2.7914	1.0900	3.0590	3.1267	3.7926	2.6009	1.7682	1.7666

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.417	C2	C3	C4	110.136
C2	C3	C5	110.136	C2	C3	H6	106.458
C3	C4	H7	109.612	C3	C4	H8	111.332
C3	C4	H9	110.402	C3	C5	H10	109.612
C3	C5	H11	111.332	C3	C5	H12	110.402
C4	C3	C5	111.948	C4	C3	H6	108.998
C5	C3	H6	108.998	H7	C4	H8	108.644
H7	C4	H9	108.427	H8	C4	H9	108.354
H10	C5	H11	108.644	H10	C5	H12	108.427
H11	C5	H12	108.354

All results from a given calculation for CH₃CH(CH₃)CN (Propanenitrile, 2-methyl-)

using model chemistry: CCSD/cc-pVTZ

States and conformations

	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/cc-pVTZ

States and conformations

All results from a given calculation for CH₃CH(CH₃)CN (Propanenitrile, 2-methyl-)