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	hartrees
Energy at 0K	-132.594509
Energy at 298.15K	-132.597083
HF Energy	-131.971131
Nuclear repulsion energy	58.392012

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3075	3075
2	A₁	2308	2308
3	A₁	1422	1422
4	A₁	930	930
5	E	3159	3159
5	E	3159	3159
6	E	1494	1494
6	E	1493	1493
7	E	1063	1063
7	E	1063	1063
8	E	368	368
8	E	368	368

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.182
C2	0.000	0.000	0.280
N3	0.000	0.000	1.439
H4	0.000	1.023	-1.553
H5	0.886	-0.512	-1.553
H6	-0.886	-0.512	-1.553

	C1	C2	N3	H4	H5	H6
C1		1.4615	2.6206	1.0884	1.0884	1.0884
C2	1.4615		1.1590	2.0986	2.0986	2.0986
N3	2.6206	1.1590		3.1615	3.1615	3.1615
H4	1.0884	2.0986	3.1615		1.7724	1.7724
H5	1.0884	2.0986	3.1615	1.7724		1.7724
H6	1.0884	2.0986	3.1615	1.7724	1.7724

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: CCSD(T)=FULL/6-311+G(3df,2p)

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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HF vs MP2 Bad vib. Calc. vs exp. 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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: CCSD(T)=FULL/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)