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	hartrees
Energy at 0K	-130.483647
Energy at 298.15K	-130.486078
HF Energy	-130.257254
Nuclear repulsion energy	56.203258

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3376	2944	0.00
2	A₁	2133	1860	32.38
3	A₁	1591	1387	0.26
4	A₁	938	818	0.54
5	E	3551	3096	0.54
5	E	3551	3096	0.54
6	E	1693	1476	4.44
6	E	1693	1476	4.44
7	E	1178	1027	1.10
7	E	1178	1027	1.10
8	E	349	305	0.43
8	E	349	305	0.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.230
C2	0.000	0.000	0.279
N3	0.000	0.000	1.504
H4	0.000	1.038	-1.609
H5	0.899	-0.519	-1.609
H6	-0.899	-0.519	-1.609

	C1	C2	N3	H4	H5	H6
C1		1.5089	2.7340	1.1053	1.1053	1.1053
C2	1.5089		1.2252	2.1547	2.1547	2.1547
N3	2.7340	1.2252		3.2818	3.2818	3.2818
H4	1.1053	2.1547	3.2818		1.7981	1.7981
H5	1.1053	2.1547	3.2818	1.7981		1.7981
H6	1.1053	2.1547	3.2818	1.7981	1.7981

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.068
C2	C1	H5	110.068	C2	C1	H6	110.068
H4	C1	H5	108.868	H4	C1	H6	108.868
H5	C1	H6	108.868

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: MP2/STO-3G

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/STO-3G

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)