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	hartrees
Energy at 0K	-132.376309
Energy at 298.15K	-132.378884
HF Energy	-131.930236
Nuclear repulsion energy	58.210346

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3142	2946	4.31
2	A₁	2393	2244	0.67
3	A₁	1472	1380	0.95
4	A₁	948	889	2.92
5	E	3235	3033	2.77
5	E	3235	3033	2.77
6	E	1538	1442	8.38
6	E	1538	1442	8.38
7	E	1096	1027	1.12
7	E	1096	1027	1.12
8	E	364	342	0.79
8	E	364	342	0.79

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.187
C2	0.000	0.000	0.281
N3	0.000	0.000	1.444
H4	0.000	1.023	-1.558
H5	0.886	-0.511	-1.558
H6	-0.886	-0.511	-1.558

	C1	C2	N3	H4	H5	H6
C1		1.4677	2.6314	1.0878	1.0878	1.0878
C2	1.4677		1.1637	2.1037	2.1037	2.1037
N3	2.6314	1.1637		3.1715	3.1715	3.1715
H4	1.0878	2.1037	3.1715		1.7712	1.7712
H5	1.0878	2.1037	3.1715	1.7712		1.7712
H6	1.0878	2.1037	3.1715	1.7712	1.7712

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.928
C2	C1	H5	109.928	C2	C1	H6	109.928
H4	C1	H5	109.011	H4	C1	H6	109.011
H5	C1	H6	109.011

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: CCD/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: CCD/6-31G**

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)