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	hartrees
Energy at 0K	-911.179359
Energy at 298.15K
HF Energy	-911.179359
Nuclear repulsion energy	385.380700

Atom	x (Å)	y (Å)	z (Å)
C1	0.552	-0.691	0.000
C2	0.086	0.808	0.000
O3	0.830	1.744	0.000
F4	1.908	-0.754	0.000
F5	0.086	-1.336	1.109
F6	0.086	-1.336	-1.109
Cl7	-1.716	0.951	0.000

	C1	C2	O3	F4	F5	F6	Cl7
C1		1.5700	2.4513	1.3569	1.3646	1.3646	2.8009
C2	1.5700		1.1959	2.3994	2.4132	2.4132	1.8079
O3	2.4513	1.1959		2.7206	3.3567	3.3567	2.6666
F4	1.3569	2.3994	2.7206		2.2107	2.2107	4.0051
F5	1.3646	2.4132	3.3567	2.2107		2.2180	3.1157
F6	1.3646	2.4132	3.3567	2.2107	2.2180		3.1157
Cl7	2.8009	1.8079	2.6666	4.0051	3.1157	3.1157

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	124.257	C1	C2	F7	111.836
C2	C1	F4	109.916	C2	C1	F5	110.438
C2	C1	F6	110.438	O3	C2	F7	123.907
F4	C1	F5	108.643	F4	C1	F6	108.643
F5	C1	F6	108.716

Number	Element	Mulliken
1	C	1.379
2	C	-0.081
3	O	-0.258
4	F	-0.369
5	F	-0.335
6	F	-0.335
7	Cl	0.000

All results from a given calculation for CF₃COF (trifluoroacetyl fluoride)

using model chemistry: BLYP/aug-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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	x	y	z	Total
	-0.607	-0.316	0.000	0.685
CHELPG
AIM
ESP

	x	y	z
x	9.086	-0.193	0.000
y	-0.193	7.056	0.000
z	0.000	0.000	5.593

<r²>	224.588
(<r²>)^1/2	14.986

All results from a given calculation for CF3COF (trifluoroacetyl fluoride)

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for CF₃COF (trifluoroacetyl fluoride)