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	hartrees
Energy at 0K	-132.507710
Energy at 298.15K	-132.510302
HF Energy	-131.978007
Nuclear repulsion energy	58.447133

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3087	3087	3.25
2	A₁	2355	2355	2.58
3	A₁	1435	1435	0.77
4	A₁	933	933	2.07
5	E	3169	3169	1.21
5	E	3169	3169	1.21
6	E	1501	1501	9.55
6	E	1501	1501	9.55
7	E	1076	1076	1.00
7	E	1076	1076	1.00
8	E	376	376	0.70
8	E	376	376	0.70

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.182
C2	0.000	0.000	0.282
N3	0.000	0.000	1.437
H4	0.000	1.023	-1.551
H5	0.886	-0.512	-1.551
H6	-0.886	-0.512	-1.551

	C1	C2	N3	H4	H5	H6
C1		1.4643	2.6192	1.0877	1.0877	1.0877
C2	1.4643		1.1549	2.0995	2.0995	2.0995
N3	2.6192	1.1549		3.1586	3.1586	3.1586
H4	1.0877	2.0995	3.1586		1.7722	1.7722
H5	1.0877	2.0995	3.1586	1.7722		1.7722
H6	1.0877	2.0995	3.1586	1.7722	1.7722

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.832
C2	C1	H5	109.832	C2	C1	H6	109.832
H4	C1	H5	109.108	H4	C1	H6	109.108
H5	C1	H6	109.108

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: QCISD/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: QCISD/Def2TZVPP

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)