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	hartrees
Energy at 0K	-132.441851
Energy at 298.15K	-132.444437
HF Energy	-131.951351
Nuclear repulsion energy	58.119593

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3107	2943	3.14
2	A₁	2223	2106	0.12
3	A₁	1453	1376	5.44
4	A₁	939	890	1.78
5	E	3201	3032	0.99
5	E	3201	3032	0.99
6	E	1519	1439	13.22
6	E	1519	1439	13.22
7	E	1087	1030	2.70
7	E	1087	1030	2.70
8	E	371	352	0.17
8	E	371	352	0.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.185
C2	0.000	0.000	0.275
N3	0.000	0.000	1.447
H4	0.000	1.024	-1.559
H5	0.887	-0.512	-1.559
H6	-0.887	-0.512	-1.559

	C1	C2	N3	H4	H5	H6
C1		1.4601	2.6321	1.0902	1.0902	1.0902
C2	1.4601		1.1720	2.1011	2.1011	2.1011
N3	2.6321	1.1720		3.1763	3.1763	3.1763
H4	1.0902	2.1011	3.1763		1.7733	1.7733
H5	1.0902	2.1011	3.1763	1.7733		1.7733
H6	1.0902	2.1011	3.1763	1.7733	1.7733

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.098
C2	C1	H5	110.098	C2	C1	H6	110.098
H4	C1	H5	108.837	H4	C1	H6	108.837
H5	C1	H6	108.837

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: MP2=FULL/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=FULL/6-311G*

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)