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	hartrees
Energy at 0K	-132.383549
Energy at 298.15K	-132.386084
HF Energy	-131.938085
Nuclear repulsion energy	57.594732

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3089	2962	3.72
2	A₁	2180	2091	0.00
3	A₁	1391	1334	0.58
4	A₁	931	892	1.14
5	E	3189	3059	0.71
5	E	3189	3059	0.71
6	E	1466	1406	9.58
6	E	1466	1406	9.58
7	E	1048	1005	0.97
7	E	1048	1005	0.97
8	E	352	337	0.37
8	E	352	337	0.37

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.196
C2	0.000	0.000	0.275
N3	0.000	0.000	1.461
H4	0.000	1.034	-1.569
H5	0.895	-0.517	-1.569
H6	-0.895	-0.517	-1.569

	C1	C2	N3	H4	H5	H6
C1		1.4711	2.6566	1.0991	1.0991	1.0991
C2	1.4711		1.1855	2.1141	2.1141	2.1141
N3	2.6566	1.1855		3.2011	3.2011	3.2011
H4	1.0991	2.1141	3.2011		1.7906	1.7906
H5	1.0991	2.1141	3.2011	1.7906		1.7906
H6	1.0991	2.1141	3.2011	1.7906	1.7906

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.838
C2	C1	H5	109.838	C2	C1	H6	109.838
H4	C1	H5	109.102	H4	C1	H6	109.102
H5	C1	H6	109.101

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: MP2/aug-cc-pVDZ

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/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)