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	hartrees
Energy at 0K	-132.593802
Energy at 298.15K	-132.596358
HF Energy	-131.974669
Nuclear repulsion energy	58.489608

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3081	3081
2	A₁	2322	2322
3	A₁	1426	1426
4	A₁	933	933
5	E	3145	3145
5	E	3145	3145
6	E	1506	1506
6	E	1506	1506
7	E	1077	1077
7	E	1077	1077
8	E	360	360
8	E	360	360

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.180
C2	0.000	0.000	0.279
N3	0.000	0.000	1.436
H4	0.000	1.022	-1.549
H5	0.885	-0.511	-1.549
H6	-0.885	-0.511	-1.549

	C1	C2	N3	H4	H5	H6
C1		1.4587	2.6158	1.0872	1.0872	1.0872
C2	1.4587		1.1570	2.0949	2.0949	2.0949
N3	2.6158	1.1570		3.1557	3.1557	3.1557
H4	1.0872	2.0949	3.1557		1.7710	1.7710
H5	1.0872	2.0949	3.1557	1.7710		1.7710
H6	1.0872	2.0949	3.1557	1.7710	1.7710

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.879
C2	C1	H5	109.879	C2	C1	H6	109.879
H4	C1	H5	109.060	H4	C1	H6	109.060
H5	C1	H6	109.060

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: CCSD(T)=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: CCSD(T)=FULL/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)