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	hartrees
Energy at 0K	-132.386057
Energy at 298.15K	-132.388635
HF Energy	-131.951156
Nuclear repulsion energy	58.065249

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3100	2946	3.27
2	A₁	2218	2108	0.15
3	A₁	1453	1380	5.14
4	A₁	936	890	1.82
5	E	3194	3035	1.11
5	E	3194	3035	1.11
6	E	1519	1444	13.04
6	E	1519	1444	13.04
7	E	1087	1033	2.56
7	E	1087	1033	2.56
8	E	368	350	0.17
8	E	368	350	0.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.185
C2	0.000	0.000	0.278
N3	0.000	0.000	1.444
H4	0.000	1.025	-1.556
H5	0.888	-0.512	-1.556
H6	-0.888	-0.512	-1.556

	C1	C2	N3	H4	H5	H6
C1		1.4628	2.6293	1.0902	1.0902	1.0902
C2	1.4628		1.1665	2.1012	2.1012	2.1012
N3	2.6293	1.1665		3.1710	3.1710	3.1710
H4	1.0902	2.1012	3.1710		1.7753	1.7753
H5	1.0902	2.1012	3.1710	1.7753		1.7754
H6	1.0902	2.1012	3.1710	1.7753	1.7754

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.923
C2	C1	H5	109.923	C2	C1	H6	109.923
H4	C1	H5	109.016	H4	C1	H6	109.016
H5	C1	H6	109.016

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: MP2/6-311G*

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: MP2/6-311G*

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)