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	hartrees
Energy at 0K	-132.525013
Energy at 298.15K	-132.527569
HF Energy	-131.970727
Nuclear repulsion energy	58.261513

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3063	3023
2	A₁	2296	2266
3	A₁	1419	1400
4	A₁	920	908
5	E	3148	3107
5	E	3148	3107
6	E	1490	1471
6	E	1490	1471
7	E	1061	1048
7	E	1061	1047
8	E	361	356
8	E	361	356

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.185
C2	0.000	0.000	0.281
N3	0.000	0.000	1.442
H4	0.000	1.025	-1.555
H5	0.888	-0.513	-1.555
H6	-0.888	-0.513	-1.555

	C1	C2	N3	H4	H5	H6
C1		1.4663	2.6274	1.0900	1.0900	1.0900
C2	1.4663		1.1611	2.1031	2.1031	2.1031
N3	2.6274	1.1611		3.1679	3.1679	3.1679
H4	1.0900	2.1031	3.1679		1.7758	1.7758
H5	1.0900	2.1031	3.1679	1.7758		1.7758
H6	1.0900	2.1031	3.1679	1.7758	1.7758

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.843
C2	C1	H5	109.843	C2	C1	H6	109.843
H4	C1	H5	109.097	H4	C1	H6	109.097
H5	C1	H6	109.097

All results from a given calculation for CH₃CN (Acetonitrile)

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

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)