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	hartrees
Energy at 0K	-132.565780
Energy at 298.15K	-132.568344
HF Energy	-131.981555
Nuclear repulsion energy	58.382580

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3068	2975
2	A₁	2307	2237
3	A₁	1415	1372
4	A₁	925	897
5	E	3154	3059
5	E	3154	3058
6	E	1489	1444
6	E	1489	1444
7	E	1064	1031
7	E	1062	1030
8	E	365	354
8	E	364	353

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.183
C2	0.000	0.000	0.280
N3	0.000	0.000	1.439
H4	0.000	1.024	-1.552
H5	0.886	-0.512	-1.552
H6	-0.886	-0.512	-1.552

	C1	C2	N3	H4	H5	H6
C1		1.4632	2.6216	1.0883	1.0883	1.0883
C2	1.4632		1.1585	2.0992	2.0992	2.0992
N3	2.6216	1.1585		3.1614	3.1614	3.1614
H4	1.0883	2.0992	3.1614		1.7729	1.7729
H5	1.0883	2.0992	3.1614	1.7729		1.7729
H6	1.0883	2.0992	3.1614	1.7729	1.7729

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.849
C2	C1	H5	109.849	C2	C1	H6	109.849
H4	C1	H5	109.091	H4	C1	H6	109.091
H5	C1	H6	109.091

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: CCSD(T)/cc-pVQZ

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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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)/cc-pVQZ

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)