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	hartrees
Energy at 0K	-22.630928
Energy at 298.15K	-22.633408
HF Energy	-22.325796
Nuclear repulsion energy	30.335485

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3002	2930	12.99
2	A₁	2031	1982	2.54
3	A₁	1466	1431	4.16
4	A₁	880	859	3.08
5	E	3112	3038	9.37
5	E	3112	3038	9.37
6	E	1509	1472	13.35
6	E	1509	1472	13.35
7	E	1090	1064	0.29
7	E	1090	1064	0.29
8	E	323	316	0.04
8	E	323	316	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.152
C2	0.000	0.000	0.347
N3	0.000	0.000	1.561
H4	0.000	1.034	-1.527
H5	0.895	-0.517	-1.527
H6	-0.895	-0.517	-1.527

	C1	C2	N3	H4	H5	H6
C1		1.4989	2.7127	1.0997	1.0997	1.0997
C2	1.4989		1.2138	2.1402	2.1402	2.1402
N3	2.7127	1.2138		3.2562	3.2562	3.2562
H4	1.0997	2.1402	3.2562		1.7905	1.7905
H5	1.0997	2.1402	3.2562	1.7905		1.7905
H6	1.0997	2.1402	3.2562	1.7905	1.7905

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.942
C2	C1	H5	109.942	C2	C1	H6	109.942
H4	C1	H5	108.996	H4	C1	H6	108.996
H5	C1	H6	108.996

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: MP2/CEP-121G

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-121G

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)