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	hartrees
Energy at 0K	-132.425316
Energy at 298.15K	-132.427832
HF Energy	-131.937820
Nuclear repulsion energy	57.431892

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3081	3010
2	A₁	2219	2168
3	A₁	1454	1420
4	A₁	929	907
5	E	3169	3096
5	E	3169	3095
6	E	1521	1486
6	E	1521	1486
7	E	1080	1055
7	E	1080	1055
8	E	347	339
8	E	347	339

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.201
C2	0.000	0.000	0.279
N3	0.000	0.000	1.464
H4	0.000	1.038	-1.574
H5	0.899	-0.519	-1.574
H6	-0.899	-0.519	-1.574

	C1	C2	N3	H4	H5	H6
C1		1.4796	2.6650	1.1026	1.1026	1.1026
C2	1.4796		1.1854	2.1234	2.1234	2.1234
N3	2.6650	1.1854		3.2104	3.2104	3.2104
H4	1.1026	2.1234	3.2104		1.7971	1.7971
H5	1.1026	2.1234	3.2104	1.7971		1.7971
H6	1.1026	2.1234	3.2104	1.7971	1.7971

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.776
C2	C1	H5	109.776	C2	C1	H6	109.776
H4	C1	H5	109.165	H4	C1	H6	109.165
H5	C1	H6	109.164

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: MP4/aug-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: MP4/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)