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	hartrees
Energy at 0K	-132.559692
Energy at 298.15K
HF Energy	-131.979227
Nuclear repulsion energy	58.762708

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.177
C2	0.000	0.000	0.283
N3	0.000	0.000	1.428
H4	0.000	1.020	-1.544
H5	0.883	-0.510	-1.544
H6	-0.883	-0.510	-1.544

	C1	C2	N3	H4	H5	H6
C1		1.4595	2.6049	1.0840	1.0840	1.0840
C2	1.4595		1.1455	2.0923	2.0923	2.0923
N3	2.6049	1.1455		3.1425	3.1425	3.1425
H4	1.0840	2.0923	3.1425		1.7664	1.7664
H5	1.0840	2.0923	3.1425	1.7664		1.7664
H6	1.0840	2.0923	3.1425	1.7664	1.7664

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.814
C2	C1	H5	109.814	C2	C1	H6	109.814
H4	C1	H5	109.126	H4	C1	H6	109.126
H5	C1	H6	109.127

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: MP3=FULL/Def2TZVPP

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: MP3=FULL/Def2TZVPP

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)