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	hartrees
Energy at 0K	-132.447758
Energy at 298.15K	-132.450369
HF Energy	-131.939785
Nuclear repulsion energy	58.346481

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3112	2942	2.15
2	A₁	2377	2248	1.88
3	A₁	1442	1363	1.26
4	A₁	935	884	2.27
5	E	3198	3024	0.63
5	E	3198	3024	0.63
6	E	1507	1425	8.86
6	E	1507	1425	8.86
7	E	1079	1020	1.98
7	E	1079	1020	1.98
8	E	385	364	1.03
8	E	385	364	1.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.183
C2	0.000	0.000	0.282
N3	0.000	0.000	1.439
H4	0.000	1.025	-1.556
H5	0.887	-0.512	-1.556
H6	-0.887	-0.512	-1.556

	C1	C2	N3	H4	H5	H6
C1		1.4645	2.6224	1.0903	1.0903	1.0903
C2	1.4645		1.1579	2.1037	2.1037	2.1037
N3	2.6224	1.1579		3.1656	3.1656	3.1656
H4	1.0903	2.1037	3.1656		1.7747	1.7747
H5	1.0903	2.1037	3.1656	1.7747		1.7747
H6	1.0903	2.1037	3.1656	1.7747	1.7747

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.990
C2	C1	H5	109.990	C2	C1	H6	109.990
H4	C1	H5	108.947	H4	C1	H6	108.947
H5	C1	H6	108.947

All results from a given calculation for CH₃CN (Acetonitrile)

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

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)