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	hartrees
Energy at 0K	-131.493466
Energy at 298.15K	-131.496156
HF Energy	-131.185797
Nuclear repulsion energy	57.593024

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3101	2961	2.35
2	A₁	2159	2061	3.52
3	A₁	1513	1444	8.15
4	A₁	896	855	1.89
5	E	3174	3030	2.23
5	E	3174	3030	2.23
6	E	1584	1513	11.82
6	E	1584	1513	11.82
7	E	1146	1095	2.59
7	E	1146	1095	2.59
8	E	418	400	0.03
8	E	418	400	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.196
C2	0.000	0.000	0.276
N3	0.000	0.000	1.463
H4	0.000	1.027	-1.574
H5	0.889	-0.513	-1.574
H6	-0.889	-0.513	-1.574

	C1	C2	N3	H4	H5	H6
C1		1.4724	2.6589	1.0943	1.0943	1.0943
C2	1.4724		1.1865	2.1164	2.1164	2.1164
N3	2.6589	1.1865		3.2061	3.2061	3.2061
H4	1.0943	2.1164	3.2061		1.7785	1.7785
H5	1.0943	2.1164	3.2061	1.7785		1.7785
H6	1.0943	2.1164	3.2061	1.7785	1.7785

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.224
C2	C1	H5	110.224	C2	C1	H6	110.224
H4	C1	H5	108.708	H4	C1	H6	108.708
H5	C1	H6	108.708

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: MP2=FULL/3-21G

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/3-21G

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)