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	hartrees
Energy at 0K	-132.506742
Energy at 298.15K
HF Energy	-131.975151
Nuclear repulsion energy	58.529176

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.180
C2	0.000	0.000	0.282
N3	0.000	0.000	1.434
H4	0.000	1.023	-1.550
H5	0.886	-0.512	-1.550
H6	-0.886	-0.512	-1.550

	C1	C2	N3	H4	H5	H6
C1		1.4626	2.6147	1.0879	1.0879	1.0879
C2	1.4626		1.1522	2.0983	2.0983	2.0983
N3	2.6147	1.1522		3.1546	3.1546	3.1546
H4	1.0879	2.0983	3.1546		1.7724	1.7724
H5	1.0879	2.0983	3.1546	1.7724		1.7724
H6	1.0879	2.0983	3.1546	1.7724	1.7724

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.844
C2	C1	H5	109.844	C2	C1	H6	109.844
H4	C1	H5	109.096	H4	C1	H6	109.096
H5	C1	H6	109.096

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: CCD/aug-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: CCD/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)