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	hartrees
Energy at 0K	-132.512319
Energy at 298.15K	-132.514909
HF Energy	-131.974687
Nuclear repulsion energy	58.434491

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3080	2964	3.07
2	A₁	2348	2260	3.39
3	A₁	1434	1380	0.62
4	A₁	932	897	2.00
5	E	3162	3043	1.06
5	E	3162	3043	1.06
6	E	1504	1448	9.47
6	E	1504	1448	9.47
7	E	1077	1036	1.02
7	E	1077	1036	1.02
8	E	371	357	0.89
8	E	371	357	0.89

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.182
C2	0.000	0.000	0.282
N3	0.000	0.000	1.437
H4	0.000	1.024	-1.551
H5	0.887	-0.512	-1.551
H6	-0.887	-0.512	-1.551

	C1	C2	N3	H4	H5	H6
C1		1.4639	2.6194	1.0884	1.0884	1.0884
C2	1.4639		1.1555	2.0996	2.0996	2.0996
N3	2.6194	1.1555		3.1590	3.1590	3.1590
H4	1.0884	2.0996	3.1590		1.7734	1.7734
H5	1.0884	2.0996	3.1590	1.7734		1.7734
H6	1.0884	2.0996	3.1590	1.7734	1.7734

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.824
C2	C1	H5	109.824	C2	C1	H6	109.824
H4	C1	H5	109.116	H4	C1	H6	109.116
H5	C1	H6	109.116

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: QCISD/aug-cc-pVTZ

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: QCISD/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)