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	hartrees
Energy at 0K	-132.385188
Energy at 298.15K	-132.387791
HF Energy	-131.931050
Nuclear repulsion energy	58.415923

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3166	3166	3.22
2	A₁	2462	2462	3.16
3	A₁	1477	1477	1.30
4	A₁	959	959	3.08
5	E	3259	3259	1.92
5	E	3259	3259	1.92
6	E	1543	1543	9.04
6	E	1543	1543	9.04
7	E	1099	1099	1.35
7	E	1099	1099	1.35
8	E	376	376	0.77
8	E	376	376	0.77

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.183
C2	0.000	0.000	0.281
N3	0.000	0.000	1.439
H4	0.000	1.020	-1.552
H5	0.884	-0.510	-1.552
H6	-0.884	-0.510	-1.552

	C1	C2	N3	H4	H5	H6
C1		1.4640	2.6219	1.0852	1.0852	1.0852
C2	1.4640		1.1579	2.0981	2.0981	2.0981
N3	2.6219	1.1579		3.1604	3.1604	3.1604
H4	1.0852	2.0981	3.1604		1.7675	1.7675
H5	1.0852	2.0981	3.1604	1.7675		1.7675
H6	1.0852	2.0981	3.1604	1.7675	1.7675

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.896
C2	C1	H5	109.896	C2	C1	H6	109.896
H4	C1	H5	109.044	H4	C1	H6	109.044
H5	C1	H6	109.044

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: MP3=FULL/6-31G**

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/6-31G**

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)