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	hartrees
Energy at 0K	-22.596333
Energy at 298.15K	-22.598815
HF Energy	-22.316695
Nuclear repulsion energy	30.065918

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3063	2960	15.43
2	A₁	2035	1967	3.90
3	A₁	1467	1418	3.41
4	A₁	892	861	3.63
5	E	3173	3066	16.46
5	E	3173	3066	16.46
6	E	1513	1462	14.63
6	E	1513	1462	14.63
7	E	1101	1064	0.59
7	E	1101	1064	0.59
8	E	329	318	0.08
8	E	329	318	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.164
C2	0.000	0.000	0.349
N3	0.000	0.000	1.575
H4	0.000	1.042	-1.539
H5	0.902	-0.521	-1.539
H6	-0.902	-0.521	-1.539

	C1	C2	N3	H4	H5	H6
C1		1.5128	2.7392	1.1075	1.1075	1.1075
C2	1.5128		1.2264	2.1563	2.1563	2.1563
N3	2.7392	1.2264		3.2840	3.2840	3.2840
H4	1.1075	2.1563	3.2840		1.8048	1.8048
H5	1.1075	2.1563	3.2840	1.8048		1.8048
H6	1.1075	2.1563	3.2840	1.8048	1.8048

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.797
C2	C1	H5	109.797	C2	C1	H6	109.797
H4	C1	H5	109.143	H4	C1	H6	109.143
H5	C1	H6	109.143

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: MP2/CEP-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: MP2/CEP-31G

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)