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	hartrees
Energy at 0K	-132.599687
Energy at 298.15K	-132.602248
HF Energy	-131.969609
Nuclear repulsion energy	58.232430

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3073	3073
2	A₁	2207	2207
3	A₁	1419	1419
4	A₁	925	925
5	E	3160	3160
5	E	3159	3159
6	E	1492	1492
6	E	1492	1492
7	E	1060	1060
7	E	1060	1060
8	E	363	363
8	E	362	362

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.184
C2	0.000	0.000	0.277
N3	0.000	0.000	1.444
H4	0.000	1.023	-1.556
H5	0.886	-0.512	-1.556
H6	-0.886	-0.512	-1.556

	C1	C2	N3	H4	H5	H6
C1		1.4603	2.6278	1.0887	1.0887	1.0887
C2	1.4603		1.1674	2.0986	2.0986	2.0986
N3	2.6278	1.1674		3.1694	3.1694	3.1694
H4	1.0887	2.0986	3.1694		1.7722	1.7722
H5	1.0887	2.0986	3.1694	1.7722		1.7722
H6	1.0887	2.0986	3.1694	1.7722	1.7722

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.979
C2	C1	H5	109.979	C2	C1	H6	109.979
H4	C1	H5	108.959	H4	C1	H6	108.959
H5	C1	H6	108.959

All results from a given calculation for CH₃CN (Acetonitrile)

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

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)