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	hartrees
Energy at 0K	-911.147457
Energy at 298.15K
HF Energy	-911.147457
Nuclear repulsion energy	393.526734

Atom	x (Å)	y (Å)	z (Å)
C1	0.539	-0.688	0.000
C2	0.079	0.797	0.000
O3	0.819	1.713	0.000
F4	1.862	-0.747	0.000
F5	0.079	-1.312	1.084
F6	0.079	-1.312	-1.084
Cl7	-1.672	0.940	0.000

	C1	C2	O3	F4	F5	F6	Cl7
C1		1.5541	2.4166	1.3248	1.3328	1.3328	2.7452
C2	1.5541		1.1774	2.3586	2.3713	2.3713	1.7566
O3	2.4166	1.1774		2.6716	3.2974	3.2974	2.6077
F4	1.3248	2.3586	2.6716		2.1622	2.1622	3.9160
F5	1.3328	2.3713	3.2974	2.1622		2.1675	3.0517
F6	1.3328	2.3713	3.2974	2.1622	2.1675		3.0517
Cl7	2.7452	1.7566	2.6077	3.9160	3.0517	3.0517

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.854	C1	C2	F7	111.890
C2	C1	F4	109.767	C2	C1	F5	110.219
C2	C1	F6	110.219	O3	C2	F7	124.256
F4	C1	F5	108.898	F4	C1	F6	108.898
F5	C1	F6	108.807

Number	Element	Mulliken
1	C	1.181
2	C	0.299
3	O	-0.423
4	F	-0.318
5	F	-0.311
6	F	-0.311
7	Cl	-0.117

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

using model chemistry: B3PW91/aug-cc-pVTZ

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
	-0.744	-0.386	0.000	0.838
CHELPG
AIM
ESP

	x	y	z
x	8.315	-0.119	0.000
y	-0.119	6.614	0.000
z	0.000	0.000	5.295

<r²>	216.082
(<r²>)^1/2	14.700

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

using model chemistry: B3PW91/aug-cc-pVTZ

States and conformations

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