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	hartrees
Energy at 0K	-132.492039
Energy at 298.15K	-132.494607
HF Energy	-131.975653
Nuclear repulsion energy	58.278412

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3103	2953	2.27	166.60	0.00	0.00
2	A₁	2221	2113	0.01	40.47	0.22	0.36
3	A₁	1421	1352	1.42	3.54	0.54	0.70
4	A₁	937	892	1.01	5.11	0.09	0.17
5	E	3196	3041	0.19	53.35	0.75	0.86
5	E	3196	3041	0.19	53.35	0.75	0.86
6	E	1496	1423	10.32	6.76	0.75	0.86
6	E	1496	1423	10.32	6.76	0.75	0.86
7	E	1066	1015	1.37	0.00	0.75	0.86
7	E	1066	1015	1.37	0.00	0.75	0.86
8	E	365	348	0.40	2.25	0.75	0.86
8	E	365	348	0.40	2.25	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.182
C2	0.000	0.000	0.275
N3	0.000	0.000	1.443
H4	0.000	1.022	-1.553
H5	0.885	-0.511	-1.553
H6	-0.885	-0.511	-1.553

	C1	C2	N3	H4	H5	H6
C1		1.4573	2.6258	1.0867	1.0867	1.0867
C2	1.4573		1.1686	2.0939	2.0939	2.0939
N3	2.6258	1.1686		3.1657	3.1657	3.1657
H4	1.0867	2.0939	3.1657		1.7693	1.7693
H5	1.0867	2.0939	3.1657	1.7693		1.7693
H6	1.0867	2.0939	3.1657	1.7693	1.7693

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.939
C2	C1	H5	109.939	C2	C1	H6	109.939
H4	C1	H5	109.000	H4	C1	H6	109.000
H5	C1	H6	109.000

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: MP2/Def2TZVPP

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: MP2/Def2TZVPP

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)