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	hartrees
Energy at 0K	-132.425172
Energy at 298.15K	-132.427767
HF Energy	-131.958232
Nuclear repulsion energy	58.215893

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3085	3085	4.90
2	A₁	2357	2357	0.72
3	A₁	1437	1437	0.98
4	A₁	933	933	2.72
5	E	3168	3168	2.69
5	E	3168	3168	2.69
6	E	1504	1504	9.74
6	E	1504	1504	9.74
7	E	1079	1079	0.90
7	E	1079	1079	0.90
8	E	375	375	0.39
8	E	375	375	0.39

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.187
C2	0.000	0.000	0.283
N3	0.000	0.000	1.442
H4	0.000	1.028	-1.557
H5	0.891	-0.514	-1.557
H6	-0.891	-0.514	-1.557

	C1	C2	N3	H4	H5	H6
C1		1.4699	2.6291	1.0930	1.0930	1.0930
C2	1.4699		1.1592	2.1082	2.1082	2.1082
N3	2.6291	1.1592		3.1710	3.1710	3.1710
H4	1.0930	2.1082	3.1710		1.7811	1.7811
H5	1.0930	2.1082	3.1710	1.7811		1.7811
H6	1.0930	2.1082	3.1710	1.7811	1.7811

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.818
C2	C1	H5	109.818	C2	C1	H6	109.818
H4	C1	H5	109.122	H4	C1	H6	109.122
H5	C1	H6	109.122

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: CCSD/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: CCSD/6-311G**

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)