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	hartrees
Energy at 0K	-132.368484
Energy at 298.15K	-132.370987
HF Energy	-131.930921
Nuclear repulsion energy	57.933983

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3143	2956	4.09
2	A₁	2218	2086	0.00
3	A₁	1455	1369	1.48
4	A₁	939	883	1.74
5	E	3245	3052	0.85
5	E	3245	3052	0.85
6	E	1522	1432	10.65
6	E	1522	1432	10.65
7	E	1083	1018	0.72
7	E	1083	1018	0.72
8	E	334	314	0.12
8	E	334	314	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.190
C2	0.000	0.000	0.273
N3	0.000	0.000	1.454
H4	0.000	1.023	-1.560
H5	0.886	-0.511	-1.560
H6	-0.886	-0.511	-1.560

	C1	C2	N3	H4	H5	H6
C1		1.4631	2.6438	1.0877	1.0877	1.0877
C2	1.4631		1.1807	2.0993	2.0993	2.0993
N3	2.6438	1.1807		3.1828	3.1828	3.1828
H4	1.0877	2.0993	3.1828		1.7715	1.7715
H5	1.0877	2.0993	3.1828	1.7715		1.7715
H6	1.0877	2.0993	3.1828	1.7715	1.7715

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.899
C2	C1	H5	109.899	C2	C1	H6	109.899
H4	C1	H5	109.040	H4	C1	H6	109.040
H5	C1	H6	109.040

All results from a given calculation for CH₃CN (Acetonitrile)

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

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)