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	hartrees
Energy at 0K	-430.468670
Energy at 298.15K	-430.469805
HF Energy	-430.468670
Nuclear repulsion energy	231.120057

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2361	2279	21.67
2	A₁	1219	1177	304.24
3	A₁	807	779	5.10
4	A₁	514	496	5.32
5	E	1212	1169	274.35
5	E	1212	1169	274.32
6	E	621	599	0.28
6	E	621	599	0.28
7	E	459	443	3.04
7	E	459	443	3.04
8	E	194	187	6.00
8	E	194	187	5.99

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.291
C2	0.000	0.000	1.127
N3	0.000	0.000	2.333
F4	0.000	1.337	-0.791
F5	1.158	-0.668	-0.791
F6	-1.158	-0.668	-0.791

	C1	C2	N3	F4	F5	F6
C1		1.4178	2.6236	1.4271	1.4271	1.4271
C2	1.4178		1.2058	2.3377	2.3377	2.3377
N3	2.6236	1.2058		3.3976	3.3976	3.3976
F4	1.4271	2.3377	3.3976		2.3151	2.3151
F5	1.4271	2.3377	3.3976	2.3151		2.3151
F6	1.4271	2.3377	3.3976	2.3151	2.3151

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	F4	110.513
C2	C1	F5	110.513	C2	C1	F6	110.513
F4	C1	F5	108.410	F4	C1	F6	108.410
F5	C1	F6	108.410

All results from a given calculation for CF₃CN (Acetonitrile, trifluoro-)

using model chemistry: TPSSh/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 CF3CN (Acetonitrile, trifluoro-)

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

States and conformations

All results from a given calculation for CF₃CN (Acetonitrile, trifluoro-)