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	hartrees
Energy at 0K	-131.488536
Energy at 298.15K	-131.491227
HF Energy	-131.185775
Nuclear repulsion energy	57.590313

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3100	2959	2.37
2	A₁	2159	2061	3.50
3	A₁	1513	1444	8.11
4	A₁	896	855	1.90
5	E	3172	3028	2.27
5	E	3172	3028	2.27
6	E	1585	1513	11.78
6	E	1585	1513	11.78
7	E	1147	1094	2.57
7	E	1147	1094	2.57
8	E	419	400	0.03
8	E	419	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		1.4723	2.6589	1.0945	1.0945	1.0945
C2	1.4723		1.1866	2.1165	2.1165	2.1165
N3	2.6589	1.1866		3.2062	3.2062	3.2062
H4	1.0945	2.1165	3.2062		1.7788	1.7788
H5	1.0945	2.1165	3.2062	1.7788		1.7788
H6	1.0945	2.1165	3.2062	1.7788	1.7788

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.226
C2	C1	H5	110.226	C2	C1	H6	110.226
H4	C1	H5	108.706	H4	C1	H6	108.706
H5	C1	H6	108.706

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: MP2/3-21G

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: MP2/3-21G

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)