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	hartrees
Energy at 0K	-132.530034
Energy at 298.15K	-132.532577
HF Energy	-131.969110
Nuclear repulsion energy	58.098669

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3062	2889
2	A₁	2193	2070
3	A₁	1415	1336
4	A₁	915	864
5	E	3149	2972
5	E	3149	2972
6	E	1489	1406
6	E	1489	1405
7	E	1059	999
7	E	1059	999
8	E	356	336
8	E	356	336

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.187
C2	0.000	0.000	0.278
N3	0.000	0.000	1.447
H4	0.000	1.025	-1.558
H5	0.888	-0.513	-1.558
H6	-0.888	-0.513	-1.558

	C1	C2	N3	H4	H5	H6
C1		1.4651	2.6347	1.0903	1.0903	1.0903
C2	1.4651		1.1696	2.1030	2.1030	2.1030
N3	2.6347	1.1696		3.1759	3.1759	3.1759
H4	1.0903	2.1030	3.1759		1.7756	1.7756
H5	1.0903	2.1030	3.1759	1.7756		1.7756
H6	1.0903	2.1030	3.1759	1.7756	1.7756

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.902
C2	C1	H5	109.902	C2	C1	H6	109.902
H4	C1	H5	109.037	H4	C1	H6	109.037
H5	C1	H6	109.037

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: MP4/6-311+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: MP4/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)