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	hartrees
Energy at 0K	-132.487778
Energy at 298.15K	-132.490354
HF Energy	-131.969695
Nuclear repulsion energy	58.456085

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3096	2933	5.25
2	A₁	2375	2251	1.20
3	A₁	1449	1373	0.87
4	A₁	934	885	2.64
5	E	3180	3013	2.60
5	E	3180	3013	2.60
6	E	1506	1427	10.10
6	E	1506	1427	10.10
7	E	1084	1027	0.40
7	E	1084	1027	0.40
8	E	364	345	0.45
8	E	364	345	0.45

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	1.024	-1.551
H5	0.887	-0.512	-1.551
H6	-0.887	-0.512	-1.551

	C1	C2	N3	H4	H5	H6
C1		1.4637	2.6183	1.0884	1.0884	1.0884
C2	1.4637		1.1546	2.0997	2.0997	2.0997
N3	2.6183	1.1546		3.1583	3.1583	3.1583
H4	1.0884	2.0997	3.1583		1.7732	1.7732
H5	1.0884	2.0997	3.1583	1.7732		1.7732
H6	1.0884	2.0997	3.1583	1.7732	1.7732

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.844
C2	C1	H5	109.844	C2	C1	H6	109.844
H4	C1	H5	109.095	H4	C1	H6	109.095
H5	C1	H6	109.095

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: CCSD=FULL/TZVP

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=FULL/TZVP

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)