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	hartrees
Energy at 0K	-132.502749
Energy at 298.15K	-132.505342
HF Energy	-131.973334
Nuclear repulsion energy	58.462473

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3086	2905	3.16
2	A₁	2366	2227	2.15
3	A₁	1432	1348	0.90
4	A₁	934	879	2.09
5	E	3169	2982	1.25
5	E	3169	2982	1.25
6	E	1501	1413	9.29
6	E	1501	1413	9.29
7	E	1076	1013	1.11
7	E	1076	1013	1.11
8	E	373	352	0.59
8	E	373	352	0.59

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	1.436
H4	0.000	1.023	-1.552
H5	0.886	-0.511	-1.552
H6	-0.886	-0.511	-1.552

	C1	C2	N3	H4	H5	H6
C1		1.4640	2.6184	1.0876	1.0876	1.0876
C2	1.4640		1.1544	2.0996	2.0996	2.0996
N3	2.6184	1.1544		3.1582	3.1582	3.1582
H4	1.0876	2.0996	3.1582		1.7717	1.7717
H5	1.0876	2.0996	3.1582	1.7717		1.7717
H6	1.0876	2.0996	3.1582	1.7717	1.7717

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.867
C2	C1	H5	109.867	C2	C1	H6	109.867
H4	C1	H5	109.073	H4	C1	H6	109.073
H5	C1	H6	109.073

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: CCSD/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: CCSD/cc-pVTZ

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)