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	hartrees
Energy at 0K	-132.727032
Energy at 298.15K
HF Energy	-132.727032
Nuclear repulsion energy	58.424148

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.178
C2	0.000	0.000	0.279
N3	0.000	0.000	1.437
H4	0.000	1.026	-1.555
H5	0.889	-0.513	-1.555
H6	-0.889	-0.513	-1.555

	C1	C2	N3	H4	H5	H6
C1		1.4565	2.6145	1.0935	1.0935	1.0935
C2	1.4565		1.1579	2.1015	2.1015	2.1015
N3	2.6145	1.1579		3.1630	3.1630	3.1630
H4	1.0935	2.1015	3.1630		1.7776	1.7776
H5	1.0935	2.1015	3.1630	1.7776		1.7776
H6	1.0935	2.1015	3.1630	1.7776	1.7776

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.188
C2	C1	H5	110.188	C2	C1	H6	110.188
H4	C1	H5	108.745	H4	C1	H6	108.745
H5	C1	H6	108.745

Number	Element	Mulliken
1	C	-0.647
2	C	0.150
3	N	-0.425
4	H	0.307
5	H	0.307
6	H	0.307

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: B97D3/aug-cc-pVQZ

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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<r²>	45.332
(<r²>)^1/2	6.733

All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: B97D3/aug-cc-pVQZ

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)