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	hartrees
Energy at 0K	-430.446541
Energy at 298.15K	-430.440352
Nuclear repulsion energy	230.511784

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.326
C2	0.000	0.000	1.158
N3	0.000	0.000	2.315
F4	0.000	1.257	-0.785
F5	1.089	-0.629	-0.785
F6	-1.089	-0.629	-0.785

	C1	C2	N3	F4	F5	F6
C1		1.4836	2.6413	1.3383	1.3383	1.3383
C2	1.4836		1.1577	2.3138	2.3138	2.3138
N3	2.6413	1.1577		3.3454	3.3454	3.3454
F4	1.3383	2.3138	3.3454		2.1774	2.1774
F5	1.3383	2.3138	3.3454	2.1774		2.1774
F6	1.3383	2.3138	3.3454	2.1774	2.1774

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	F4	110.053
C2	C1	F5	110.053	C2	C1	F6	110.053
F4	C1	F5	108.883	F4	C1	F6	108.883
F5	C1	F6	108.883

Number	Element	Mulliken
1	C	0.896
2	C	0.248
3	N	-0.433
4	F	-0.237
5	F	-0.237
6	F	-0.237

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

using model chemistry: B3LYPultrafine/6-31G*

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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<r²>	125.746
(<r²>)^1/2	11.214

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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