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	hartrees
Energy at 0K	-131.490264
Energy at 298.15K	-131.492976
HF Energy	-131.189925
Nuclear repulsion energy	58.087239

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3091	3091	2.55
2	A₁	2417	2417	0.33
3	A₁	1511	1511	9.49
4	A₁	918	918	3.91
5	E	3157	3157	2.66
5	E	3157	3157	2.66
6	E	1577	1577	12.27
6	E	1577	1577	12.27
7	E	1144	1144	2.32
7	E	1144	1144	2.32
8	E	430	430	0.01
8	E	430	430	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.188
C2	0.000	0.000	0.284
N3	0.000	0.000	1.446
H4	0.000	1.028	-1.565
H5	0.891	-0.514	-1.565
H6	-0.891	-0.514	-1.565

	C1	C2	N3	H4	H5	H6
C1		1.4718	2.6342	1.0951	1.0951	1.0951
C2	1.4718		1.1623	2.1153	2.1153	2.1153
N3	2.6342	1.1623		3.1816	3.1816	3.1816
H4	1.0951	2.1153	3.1816		1.7811	1.7811
H5	1.0951	2.1153	3.1816	1.7811		1.7811
H6	1.0951	2.1153	3.1816	1.7811	1.7811

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.116
C2	C1	H5	110.116	C2	C1	H6	110.116
H4	C1	H5	108.819	H4	C1	H6	108.819
H5	C1	H6	108.819

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: MP3=FULL/3-21G*

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/3-21G*

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)