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	hartrees
Energy at 0K	-132.472760
Energy at 298.15K	-132.475444
HF Energy	-131.940314
Nuclear repulsion energy	58.528749

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3122	2939	2.07
2	A₁	2394	2254	2.25
3	A₁	1452	1367	1.51
4	A₁	945	890	2.15
5	E	3209	3021	0.54
5	E	3209	3021	0.54
6	E	1523	1435	8.89
6	E	1523	1435	8.89
7	E	1095	1031	2.33
7	E	1095	1031	2.33
8	E	418	394	1.04
8	E	418	394	1.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.179
C2	0.000	0.000	0.280
N3	0.000	0.000	1.435
H4	0.000	1.023	-1.551
H5	0.886	-0.511	-1.551
H6	-0.886	-0.511	-1.551

	C1	C2	N3	H4	H5	H6
C1		1.4590	2.6132	1.0884	1.0884	1.0884
C2	1.4590		1.1542	2.0976	2.0976	2.0976
N3	2.6132	1.1542		3.1559	3.1559	3.1559
H4	1.0884	2.0976	3.1559		1.7713	1.7713
H5	1.0884	2.0976	3.1559	1.7713		1.7713
H6	1.0884	2.0976	3.1559	1.7713	1.7713

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.013
C2	C1	H5	110.013	C2	C1	H6	110.013
H4	C1	H5	108.924	H4	C1	H6	108.924
H5	C1	H6	108.924

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: CCSD=FULL/6-31G(2df,p)

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=FULL/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)