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	hartrees
Energy at 0K	-132.531201
Energy at 298.15K	-132.533756
HF Energy	-131.976952
Nuclear repulsion energy	58.270518

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3068	3068
2	A₁	2302	2302
3	A₁	1417	1417
4	A₁	923	923
5	E	3151	3151
5	E	3151	3151
6	E	1487	1487
6	E	1485	1485
7	E	1061	1061
7	E	1060	1060
8	E	362	362
8	E	362	362

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.186
C2	0.000	0.000	0.281
N3	0.000	0.000	1.442
H4	0.000	1.025	-1.555
H5	0.888	-0.512	-1.555
H6	-0.888	-0.512	-1.555

	C1	C2	N3	H4	H5	H6
C1		1.4661	2.6274	1.0892	1.0892	1.0892
C2	1.4661		1.1613	2.1019	2.1019	2.1019
N3	2.6274	1.1613		3.1668	3.1668	3.1668
H4	1.0892	2.1019	3.1668		1.7750	1.7750
H5	1.0892	2.1019	3.1668	1.7750		1.7750
H6	1.0892	2.1019	3.1668	1.7750	1.7750

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.802
C2	C1	H5	109.802	C2	C1	H6	109.802
H4	C1	H5	109.139	H4	C1	H6	109.139
H5	C1	H6	109.139

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: CCSD(T)/Def2TZVPP

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: CCSD(T)/Def2TZVPP

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)