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	hartrees
Energy at 0K	-132.598858
Energy at 298.15K	-132.601401
HF Energy	-131.973284
Nuclear repulsion energy	58.330286

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3080	3080
2	A₁	2221	2221
3	A₁	1422	1422
4	A₁	928	928
5	E	3146	3146
5	E	3146	3146
6	E	1504	1504
6	E	1504	1504
7	E	1074	1074
7	E	1074	1074
8	E	355	355
8	E	354	354

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.182
C2	0.000	0.000	0.276
N3	0.000	0.000	1.441
H4	0.000	1.022	-1.552
H5	0.885	-0.511	-1.552
H6	-0.885	-0.511	-1.552

	C1	C2	N3	H4	H5	H6
C1		1.4578	2.6230	1.0875	1.0875	1.0875
C2	1.4578		1.1652	2.0948	2.0948	2.0948
N3	2.6230	1.1652		3.1633	3.1633	3.1633
H4	1.0875	2.0948	3.1633		1.7709	1.7709
H5	1.0875	2.0948	3.1633	1.7709		1.7709
H6	1.0875	2.0948	3.1633	1.7709	1.7709

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.922
C2	C1	H5	109.922	C2	C1	H6	109.922
H4	C1	H5	109.017	H4	C1	H6	109.017
H5	C1	H6	109.017

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: MP4=FULL/daug-cc-pVTZ

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/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)