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	hartrees
Energy at 0K	-132.567321
Energy at 298.15K
HF Energy	-131.975725
Nuclear repulsion energy	58.695195

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.177
C2	0.000	0.000	0.281
N3	0.000	0.000	1.430
H4	0.000	1.021	-1.546
H5	0.884	-0.510	-1.546
H6	-0.884	-0.510	-1.546

	C1	C2	N3	H4	H5	H6
C1		1.4573	2.6067	1.0854	1.0854	1.0854
C2	1.4573		1.1494	2.0922	2.0922	2.0922
N3	2.6067	1.1494		3.1459	3.1459	3.1459
H4	1.0854	2.0922	3.1459		1.7679	1.7679
H5	1.0854	2.0922	3.1459	1.7679		1.7679
H6	1.0854	2.0922	3.1459	1.7679	1.7679

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.875
C2	C1	H5	109.875	C2	C1	H6	109.875
H4	C1	H5	109.064	H4	C1	H6	109.064
H5	C1	H6	109.064

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: CCSD=FULL/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=FULL/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)