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	hartrees
Energy at 0K	-132.413054
Energy at 298.15K	-132.415627
HF Energy	-131.941569
Nuclear repulsion energy	57.827250

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3071	3071	4.70
2	A₁	2332	2332	1.60
3	A₁	1403	1403	0.22
4	A₁	930	930	2.24
5	E	3160	3160	2.07
5	E	3160	3160	2.07
6	E	1472	1472	8.70
6	E	1472	1472	8.70
7	E	1057	1057	0.68
7	E	1057	1057	0.68
8	E	367	367	0.68
8	E	367	367	0.68

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.194
C2	0.000	0.000	0.283
N3	0.000	0.000	1.452
H4	0.000	1.034	-1.566
H5	0.896	-0.517	-1.566
H6	-0.896	-0.517	-1.566

	C1	C2	N3	H4	H5	H6
C1		1.4771	2.6467	1.0992	1.0992	1.0992
C2	1.4771		1.1696	2.1186	2.1186	2.1186
N3	2.6467	1.1696		3.1908	3.1908	3.1908
H4	1.0992	2.1186	3.1908		1.7917	1.7917
H5	1.0992	2.1186	3.1908	1.7917		1.7917
H6	1.0992	2.1186	3.1908	1.7917	1.7917

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.766
C2	C1	H5	109.766	C2	C1	H6	109.766
H4	C1	H5	109.175	H4	C1	H6	109.175
H5	C1	H6	109.175

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: CCSD=FULL/daug-cc-pVDZ

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/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)