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	hartrees
Energy at 0K	-132.386022
Energy at 298.15K	-132.388569
HF Energy	-131.923697
Nuclear repulsion energy	57.942215

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3077	2987
2	A₁	2319	2251
3	A₁	1455	1413
4	A₁	934	906
5	E	3163	3070
5	E	3162	3070
6	E	1520	1475
6	E	1520	1475
7	E	1082	1050
7	E	1082	1050
8	E	358	348
8	E	358	348

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.190
C2	0.000	0.000	0.279
N3	0.000	0.000	1.451
H4	0.000	1.029	-1.564
H5	0.892	-0.515	-1.564
H6	-0.892	-0.515	-1.564

	C1	C2	N3	H4	H5	H6
C1		1.4691	2.6405	1.0954	1.0954	1.0954
C2	1.4691		1.1714	2.1114	2.1114	2.1114
N3	2.6405	1.1714		3.1858	3.1858	3.1858
H4	1.0954	2.1114	3.1858		1.7831	1.7831
H5	1.0954	2.1114	3.1858	1.7831		1.7831
H6	1.0954	2.1114	3.1858	1.7831	1.7831

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.985
C2	C1	H5	109.985	C2	C1	H6	109.985
H4	C1	H5	108.953	H4	C1	H6	108.953
H5	C1	H6	108.953

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: CCSD(T)=FULL/6-31G*

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)=FULL/6-31G*

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)