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	hartrees
Energy at 0K	-132.591178
Energy at 298.15K	-132.593762
HF Energy	-131.974322
Nuclear repulsion energy	58.494630

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3078	3078
2	A₁	2317	2317
3	A₁	1417	1417
4	A₁	934	934
5	E	3144	3144
5	E	3144	3144
6	E	1497	1497
6	E	1497	1497
7	E	1068	1068
7	E	1068	1068
8	E	371	371
8	E	371	371

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.179
C2	0.000	0.000	0.278
N3	0.000	0.000	1.436
H4	0.000	1.022	-1.550
H5	0.885	-0.511	-1.550
H6	-0.885	-0.511	-1.550

	C1	C2	N3	H4	H5	H6
C1		1.4569	2.6148	1.0875	1.0875	1.0875
C2	1.4569		1.1579	2.0942	2.0942	2.0942
N3	2.6148	1.1579		3.1558	3.1558	3.1558
H4	1.0875	2.0942	3.1558		1.7707	1.7707
H5	1.0875	2.0942	3.1558	1.7707		1.7707
H6	1.0875	2.0942	3.1558	1.7707	1.7707

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.937
C2	C1	H5	109.937	C2	C1	H6	109.937
H4	C1	H5	109.001	H4	C1	H6	109.001
H5	C1	H6	109.001

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: QCISD(T)=FULL/aug-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: QCISD(T)=FULL/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)