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	hartrees
Energy at 0K	-132.382442
Energy at 298.15K	-132.384968
HF Energy	-131.931206
Nuclear repulsion energy	58.003430

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3146	2954	3.99
2	A₁	2225	2089	0.00
3	A₁	1458	1369	1.64
4	A₁	941	883	1.68
5	E	3249	3051	0.77
5	E	3249	3051	0.77
6	E	1525	1432	10.80
6	E	1525	1432	10.80
7	E	1085	1019	0.80
7	E	1085	1019	0.80
8	E	343	323	0.12
8	E	343	323	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.188
C2	0.000	0.000	0.273
N3	0.000	0.000	1.452
H4	0.000	1.022	-1.558
H5	0.885	-0.511	-1.558
H6	-0.885	-0.511	-1.558

	C1	C2	N3	H4	H5	H6
C1		1.4610	2.6404	1.0866	1.0866	1.0866
C2	1.4610		1.1794	2.0969	2.0969	2.0969
N3	2.6404	1.1794		3.1791	3.1791	3.1791
H4	1.0866	2.0969	3.1791		1.7695	1.7695
H5	1.0866	2.0969	3.1791	1.7695		1.7695
H6	1.0866	2.0969	3.1791	1.7695	1.7695

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.916
C2	C1	H5	109.916	C2	C1	H6	109.916
H4	C1	H5	109.023	H4	C1	H6	109.023
H5	C1	H6	109.023

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: MP2=FULL/6-31+G**

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/6-31+G**

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)