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	hartrees
Energy at 0K	-132.499798
Energy at 298.15K	-132.502388
HF Energy	-131.971957
Nuclear repulsion energy	58.469651

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3085	2909	2.99
2	A₁	2362	2228	2.87
3	A₁	1436	1355	0.67
4	A₁	932	879	2.09
5	E	3168	2988	1.12
5	E	3168	2988	1.12
6	E	1504	1418	9.80
6	E	1504	1418	9.80
7	E	1076	1014	1.06
7	E	1076	1014	1.06
8	E	373	352	0.84
8	E	373	352	0.84

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	-0.512	-1.552
H6	-0.886	-0.512	-1.552

	C1	C2	N3	H4	H5	H6
C1		1.4643	2.6178	1.0882	1.0882	1.0882
C2	1.4643		1.1535	2.1003	2.1003	2.1003
N3	2.6178	1.1535		3.1580	3.1580	3.1580
H4	1.0882	2.1003	3.1580		1.7727	1.7727
H5	1.0882	2.1003	3.1580	1.7727		1.7727
H6	1.0882	2.1003	3.1580	1.7727	1.7727

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.860
C2	C1	H5	109.860	C2	C1	H6	109.860
H4	C1	H5	109.079	H4	C1	H6	109.079
H5	C1	H6	109.079

All results from a given calculation for CH₃CN (Acetonitrile)

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

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)