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	hartrees
Energy at 0K	-132.388727
Energy at 298.15K	-132.391269
HF Energy	-131.922273
Nuclear repulsion energy	57.819404

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3081	2963
2	A₁	2227	2141
3	A₁	1456	1400
4	A₁	931	896
5	E	3169	3047
5	E	3169	3047
6	E	1521	1463
6	E	1521	1463
7	E	1082	1041
7	E	1082	1040
8	E	356	342
8	E	356	342

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.191
C2	0.000	0.000	0.277
N3	0.000	0.000	1.455
H4	0.000	1.029	-1.566
H5	0.891	-0.514	-1.566
H6	-0.891	-0.514	-1.566

	C1	C2	N3	H4	H5	H6
C1		1.4674	2.6460	1.0954	1.0954	1.0954
C2	1.4674		1.1786	2.1107	2.1107	2.1107
N3	2.6460	1.1786		3.1919	3.1919	3.1919
H4	1.0954	2.1107	3.1919		1.7822	1.7822
H5	1.0954	2.1107	3.1919	1.7822		1.7822
H6	1.0954	2.1107	3.1919	1.7822	1.7822

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.051
C2	C1	H5	110.051	C2	C1	H6	110.051
H4	C1	H5	108.885	H4	C1	H6	108.885
H5	C1	H6	108.885

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: MP4=FULL/6-31G*

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=FULL/6-31G*

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)