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	hartrees
Energy at 0K	-132.384510
Energy at 298.15K	-132.387081
HF Energy	-131.935195
Nuclear repulsion energy	57.755687

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3088	2963	5.38
2	A₁	2336	2241	1.03
3	A₁	1415	1358	0.33
4	A₁	935	897	2.41
5	E	3183	3054	1.80
5	E	3183	3054	1.80
6	E	1478	1418	9.31
6	E	1478	1418	9.31
7	E	1061	1018	1.19
7	E	1061	1018	1.19
8	E	367	353	0.32
8	E	367	353	0.32

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.194
C2	0.000	0.000	0.283
N3	0.000	0.000	1.454
H4	0.000	1.036	-1.569
H5	0.898	-0.518	-1.569
H6	-0.898	-0.518	-1.569

	C1	C2	N3	H4	H5	H6
C1		1.4772	2.6485	1.1021	1.1021	1.1021
C2	1.4772		1.1713	2.1223	2.1223	2.1223
N3	2.6485	1.1713		3.1960	3.1960	3.1960
H4	1.1021	2.1223	3.1960		1.7951	1.7951
H5	1.1021	2.1223	3.1960	1.7951		1.7951
H6	1.1021	2.1223	3.1960	1.7951	1.7951

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.883
C2	C1	H5	109.883	C2	C1	H6	109.883
H4	C1	H5	109.056	H4	C1	H6	109.056
H5	C1	H6	109.056

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: QCISD/cc-pVDZ

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/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)