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	hartrees
Energy at 0K	-132.559980
Energy at 298.15K	-132.562615
HF Energy	-131.976033
Nuclear repulsion energy	58.886097

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3120	3120	1.84
2	A₁	2459	2459	7.10
3	A₁	1435	1435	1.22
4	A₁	958	958	1.91
5	E	3188	3188	0.39
5	E	3188	3188	0.39
6	E	1511	1511	10.26
6	E	1511	1511	10.26
7	E	1084	1084	1.54
7	E	1084	1084	1.54
8	E	390	390	0.89
8	E	390	390	0.89

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.172
C2	0.000	0.000	0.281
N3	0.000	0.000	1.425
H4	0.000	1.019	-1.542
H5	0.883	-0.510	-1.542
H6	-0.883	-0.510	-1.542

	C1	C2	N3	H4	H5	H6
C1		1.4527	2.5969	1.0842	1.0842	1.0842
C2	1.4527		1.1442	2.0882	2.0882	2.0882
N3	2.5969	1.1442		3.1370	3.1370	3.1370
H4	1.0842	2.0882	3.1370		1.7651	1.7651
H5	1.0842	2.0882	3.1370	1.7651		1.7651
H6	1.0842	2.0882	3.1370	1.7651	1.7651

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.955
C2	C1	H5	109.955	C2	C1	H6	109.955
H4	C1	H5	108.983	H4	C1	H6	108.983
H5	C1	H6	108.983

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: MP3=FULL/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: MP3=FULL/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)