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	hartrees
Energy at 0K	-132.429978
Energy at 298.15K	-132.432571
HF Energy	-131.937228
Nuclear repulsion energy	58.157837

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3122	2949	1.33
2	A₁	2231	2108	0.00
3	A₁	1430	1351	2.00
4	A₁	938	886	1.13
5	E	3219	3041	0.03
5	E	3219	3041	0.03
6	E	1504	1420	9.54
6	E	1504	1420	9.54
7	E	1072	1012	2.63
7	E	1072	1012	2.63
8	E	377	356	0.70
8	E	377	356	0.70

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.182
C2	0.000	0.000	0.276
N3	0.000	0.000	1.443
H4	0.000	1.024	-1.553
H5	0.887	-0.512	-1.553
H6	-0.887	-0.512	-1.553

	C1	C2	N3	H4	H5	H6
C1		1.4586	2.6251	1.0891	1.0891	1.0891
C2	1.4586		1.1665	2.0966	2.0966	2.0966
N3	2.6251	1.1665		3.1663	3.1663	3.1663
H4	1.0891	2.0966	3.1663		1.7736	1.7736
H5	1.0891	2.0966	3.1663	1.7736		1.7736
H6	1.0891	2.0966	3.1663	1.7736	1.7736

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.915
C2	C1	H5	109.915	C2	C1	H6	109.915
H4	C1	H5	109.024	H4	C1	H6	109.024
H5	C1	H6	109.024

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: MP2/6-31G(2df,p)

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(2df,p)

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)