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	hartrees
Energy at 0K	-132.451227
Energy at 298.15K	-132.453848
HF Energy	-131.954693
Nuclear repulsion energy	58.486263

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3107	3107	2.92
2	A₁	2445	2445	3.29
3	A₁	1459	1459	4.96
4	A₁	951	951	3.44
5	E	3192	3192	1.47
5	E	3192	3192	1.47
6	E	1517	1517	13.26
6	E	1517	1517	13.26
7	E	1092	1092	2.28
7	E	1092	1092	2.28
8	E	386	386	0.28
8	E	386	386	0.28

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.181
C2	0.000	0.000	0.283
N3	0.000	0.000	1.435
H4	0.000	1.025	-1.553
H5	0.888	-0.512	-1.553
H6	-0.888	-0.512	-1.553

	C1	C2	N3	H4	H5	H6
C1		1.4643	2.6156	1.0905	1.0905	1.0905
C2	1.4643		1.1513	2.1034	2.1034	2.1034
N3	2.6156	1.1513		3.1590	3.1590	3.1590
H4	1.0905	2.1034	3.1590		1.7753	1.7753
H5	1.0905	2.1034	3.1590	1.7753		1.7753
H6	1.0905	2.1034	3.1590	1.7753	1.7753

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.972
C2	C1	H5	109.972	C2	C1	H6	109.972
H4	C1	H5	108.966	H4	C1	H6	108.966
H5	C1	H6	108.966

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: MP3=FULL/6-311G*

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: MP3=FULL/6-311G*

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)