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	hartrees
Energy at 0K	-132.537930
Energy at 298.15K
HF Energy	-131.973785
Nuclear repulsion energy	58.246107

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.186
C2	0.000	0.000	0.280
N3	0.000	0.000	1.442
H4	0.000	1.026	-1.555
H5	0.888	-0.513	-1.555
H6	-0.888	-0.513	-1.555

	C1	C2	N3	H4	H5	H6
C1		1.4662	2.6282	1.0900	1.0900	1.0900
C2	1.4662		1.1620	2.1023	2.1023	2.1023
N3	2.6282	1.1620		3.1677	3.1677	3.1677
H4	1.0900	2.1023	3.1677		1.7766	1.7766
H5	1.0900	2.1023	3.1677	1.7766		1.7766
H6	1.0900	2.1023	3.1677	1.7766	1.7766

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.779
C2	C1	H5	109.779	C2	C1	H6	109.779
H4	C1	H5	109.162	H4	C1	H6	109.162
H5	C1	H6	109.162

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: CCSD(T)/daug-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 CH3CN (Acetonitrile)

using model chemistry: CCSD(T)/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)