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	hartrees
Energy at 0K	-132.352414
Energy at 298.15K	-132.354980
HF Energy	-131.925023
Nuclear repulsion energy	58.124280

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3102	2936	3.23
2	A₁	2391	2263	0.91
3	A₁	1468	1389	3.11
4	A₁	947	897	3.14
5	E	3188	3017	1.90
5	E	3188	3017	1.90
6	E	1528	1446	10.61
6	E	1528	1446	10.61
7	E	1093	1034	2.03
7	E	1093	1034	2.03
8	E	364	344	0.69
8	E	364	344	0.69

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.187
C2	0.000	0.000	0.282
N3	0.000	0.000	1.445
H4	0.000	1.029	-1.560
H5	0.891	-0.514	-1.560
H6	-0.891	-0.514	-1.560

	C1	C2	N3	H4	H5	H6
C1		1.4693	2.6318	1.0940	1.0940	1.0940
C2	1.4693		1.1626	2.1097	2.1097	2.1097
N3	2.6318	1.1626		3.1758	3.1758	3.1758
H4	1.0940	2.1097	3.1758		1.7815	1.7815
H5	1.0940	2.1097	3.1758	1.7815		1.7815
H6	1.0940	2.1097	3.1758	1.7815	1.7815

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.922
C2	C1	H5	109.922	C2	C1	H6	109.922
H4	C1	H5	109.016	H4	C1	H6	109.016
H5	C1	H6	109.016

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: CCD/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: CCD/6-31G*

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)