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	hartrees
Energy at 0K	-132.495372
Energy at 298.15K	-132.497971
HF Energy	-131.972255
Nuclear repulsion energy	58.533210

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3090	2914	2.80
2	A₁	2382	2246	3.03
3	A₁	1439	1357	0.74
4	A₁	937	884	2.20
5	E	3176	2995	0.92
5	E	3176	2995	0.92
6	E	1505	1420	9.94
6	E	1505	1420	9.94
7	E	1078	1017	1.17
7	E	1078	1017	1.17
8	E	376	355	0.87
8	E	376	355	0.87

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.181
C2	0.000	0.000	0.283
N3	0.000	0.000	1.434
H4	0.000	1.023	-1.551
H5	0.886	-0.512	-1.551
H6	-0.886	-0.512	-1.551

	C1	C2	N3	H4	H5	H6
C1		1.4633	2.6147	1.0879	1.0879	1.0879
C2	1.4633		1.1513	2.0994	2.0994	2.0994
N3	2.6147	1.1513		3.1551	3.1551	3.1551
H4	1.0879	2.0994	3.1551		1.7720	1.7720
H5	1.0879	2.0994	3.1551	1.7720		1.7720
H6	1.0879	2.0994	3.1551	1.7720	1.7720

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.880
C2	C1	H5	109.880	C2	C1	H6	109.880
H4	C1	H5	109.059	H4	C1	H6	109.059
H5	C1	H6	109.059

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: CCD/6-311+G(3df,2p)

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: CCD/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)