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	hartrees
Energy at 0K	-132.564487
Energy at 298.15K	-132.567087
HF Energy	-131.978543
Nuclear repulsion energy	58.586308

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3089	3089	2.96
2	A₁	2377	2377	2.42
3	A₁	1439	1439	0.93
4	A₁	938	938	2.07
5	E	3171	3171	0.98
5	E	3171	3171	0.98
6	E	1503	1503	9.77
6	E	1503	1503	9.77
7	E	1079	1079	1.15
7	E	1079	1079	1.15
8	E	378	378	0.73
8	E	378	378	0.73

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.180
C2	0.000	0.000	0.282
N3	0.000	0.000	1.433
H4	0.000	1.021	-1.548
H5	0.884	-0.511	-1.548
H6	-0.884	-0.511	-1.548

	C1	C2	N3	H4	H5	H6
C1		1.4617	2.6131	1.0855	1.0855	1.0855
C2	1.4617		1.1514	2.0954	2.0954	2.0954
N3	2.6131	1.1514		3.1512	3.1512	3.1512
H4	1.0855	2.0954	3.1512		1.7688	1.7688
H5	1.0855	2.0954	3.1512	1.7688		1.7688
H6	1.0855	2.0954	3.1512	1.7688	1.7688

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.816
C2	C1	H5	109.816	C2	C1	H6	109.816
H4	C1	H5	109.124	H4	C1	H6	109.124
H5	C1	H6	109.124

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: CCSD=FULL/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=FULL/Def2TZVPP

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)