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	hartrees
Energy at 0K	-132.542988
Energy at 298.15K	-132.545517
HF Energy	-131.972123
Nuclear repulsion energy	58.080301

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3059	3059
2	A₁	2188	2188
3	A₁	1412	1412
4	A₁	916	916
5	E	3146	3146
5	E	3146	3146
6	E	1490	1490
6	E	1490	1490
7	E	1061	1061
7	E	1061	1061
8	E	352	352
8	E	352	352

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.188
C2	0.000	0.000	0.277
N3	0.000	0.000	1.448
H4	0.000	1.026	-1.558
H5	0.888	-0.513	-1.558
H6	-0.888	-0.513	-1.558

	C1	C2	N3	H4	H5	H6
C1		1.4651	2.6357	1.0903	1.0903	1.0903
C2	1.4651		1.1706	2.1021	2.1021	2.1021
N3	2.6357	1.1706		3.1758	3.1758	3.1758
H4	1.0903	2.1021	3.1758		1.7765	1.7765
H5	1.0903	2.1021	3.1758	1.7765		1.7765
H6	1.0903	2.1021	3.1758	1.7765	1.7765

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.831
C2	C1	H5	109.831	C2	C1	H6	109.831
H4	C1	H5	109.109	H4	C1	H6	109.109
H5	C1	H6	109.109

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: MP4/daug-cc-pVTZ

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/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)