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	hartrees
Energy at 0K	-132.338244
Energy at 298.15K	-132.340790
HF Energy	-131.922203
Nuclear repulsion energy	57.897287

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3122	2944	2.24
2	A₁	2231	2104	0.16
3	A₁	1471	1388	3.32
4	A₁	944	890	1.75
5	E	3216	3033	0.80
5	E	3216	3033	0.80
6	E	1539	1451	10.88
6	E	1539	1451	10.88
7	E	1094	1032	2.51
7	E	1094	1032	2.51
8	E	355	334	0.52
8	E	355	334	0.52

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.188
C2	0.000	0.000	0.276
N3	0.000	0.000	1.450
H4	0.000	1.026	-1.560
H5	0.889	-0.513	-1.560
H6	-0.889	-0.513	-1.560

	C1	C2	N3	H4	H5	H6
C1		1.4642	2.6378	1.0915	1.0915	1.0915
C2	1.4642		1.1736	2.1035	2.1035	2.1035
N3	2.6378	1.1736		3.1799	3.1799	3.1799
H4	1.0915	2.1035	3.1799		1.7773	1.7773
H5	1.0915	2.1035	3.1799	1.7773		1.7773
H6	1.0915	2.1035	3.1799	1.7773	1.7773

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.929
C2	C1	H5	109.929	C2	C1	H6	109.929
H4	C1	H5	109.009	H4	C1	H6	109.009
H5	C1	H6	109.009

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: MP2/6-31G*

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: MP2/6-31G*

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)