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	hartrees
Energy at 0K	-132.533143
Energy at 298.15K	-132.535735
HF Energy	-131.971553
Nuclear repulsion energy	58.483366

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3116	2958	2.15
2	A₁	2241	2128	0.07
3	A₁	1426	1354	1.95
4	A₁	945	898	0.89
5	E	3197	3035	0.18
5	E	3197	3035	0.18
6	E	1506	1430	10.22
6	E	1506	1430	10.22
7	E	1069	1015	1.71
7	E	1069	1015	1.71
8	E	373	354	0.35
8	E	373	354	0.35

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.177
C2	0.000	0.000	0.275
N3	0.000	0.000	1.435
H4	0.000	1.019	-1.543
H5	0.883	-0.510	-1.543
H6	-0.883	-0.510	-1.543

	C1	C2	N3	H4	H5	H6
C1		1.4519	2.6122	1.0830	1.0830	1.0830
C2	1.4519		1.1603	2.0843	2.0843	2.0843
N3	2.6122	1.1603		3.1481	3.1481	3.1481
H4	1.0830	2.0843	3.1481		1.7653	1.7653
H5	1.0830	2.0843	3.1481	1.7653		1.7653
H6	1.0830	2.0843	3.1481	1.7653	1.7653

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.768
C2	C1	H5	109.768	C2	C1	H6	109.768
H4	C1	H5	109.173	H4	C1	H6	109.173
H5	C1	H6	109.173

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: MP2=FULL/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: MP2=FULL/cc-pVTZ

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)