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	hartrees
Energy at 0K	-132.409518
Energy at 298.15K	-132.412062
HF Energy	-131.932777
Nuclear repulsion energy	57.527852

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3081	2974
2	A₁	2201	2124
3	A₁	1404	1355
4	A₁	926	893
5	E	3180	3069
5	E	3180	3069
6	E	1472	1421
6	E	1472	1421
7	E	1052	1015
7	E	1052	1015
8	E	357	345
8	E	357	345

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.197
C2	0.000	0.000	0.278
N3	0.000	0.000	1.462
H4	0.000	1.036	-1.573
H5	0.898	-0.518	-1.573
H6	-0.898	-0.518	-1.573

	C1	C2	N3	H4	H5	H6
C1		1.4756	2.6590	1.1024	1.1024	1.1024
C2	1.4756		1.1834	2.1218	2.1218	2.1218
N3	2.6590	1.1834		3.2069	3.2069	3.2069
H4	1.1024	2.1218	3.2069		1.7950	1.7950
H5	1.1024	2.1218	3.2069	1.7950		1.7950
H6	1.1024	2.1218	3.2069	1.7950	1.7950

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.933
C2	C1	H5	109.933	C2	C1	H6	109.933
H4	C1	H5	109.005	H4	C1	H6	109.005
H5	C1	H6	109.005

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: MP4=FULL/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=FULL/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)