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	hartrees
Energy at 0K	-132.547904
Energy at 298.15K	-132.550474
HF Energy	-131.976206
Nuclear repulsion energy	58.390609

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	3103	2.13	165.46	0.00	0.00
2	A₁	2231	2231	0.04	40.56	0.22	0.36
3	A₁	1424	1424	1.62	3.46	0.55	0.71
4	A₁	939	939	0.99	5.03	0.09	0.17
5	E	3197	3197	0.13	52.80	0.75	0.86
5	E	3197	3197	0.13	52.80	0.75	0.86
6	E	1496	1496	10.47	6.67	0.75	0.86
6	E	1496	1496	10.47	6.67	0.75	0.86
7	E	1068	1068	1.52	0.00	0.75	0.86
7	E	1068	1068	1.52	0.00	0.75	0.86
8	E	366	366	0.42	2.24	0.75	0.86
8	E	366	366	0.42	2.24	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.180
C2	0.000	0.000	0.275
N3	0.000	0.000	1.441
H4	0.000	1.020	-1.550
H5	0.883	-0.510	-1.550
H6	-0.883	-0.510	-1.550

	C1	C2	N3	H4	H5	H6
C1		1.4551	2.6210	1.0846	1.0846	1.0846
C2	1.4551		1.1659	2.0902	2.0902	2.0902
N3	2.6210	1.1659		3.1596	3.1596	3.1596
H4	1.0846	2.0902	3.1596		1.7662	1.7662
H5	1.0846	2.0902	3.1596	1.7662		1.7662
H6	1.0846	2.0902	3.1596	1.7662	1.7662

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.920
C2	C1	H5	109.920	C2	C1	H6	109.920
H4	C1	H5	109.019	H4	C1	H6	109.019
H5	C1	H6	109.019

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: MP2=FULL/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=FULL/Def2TZVPP

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)