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	hartrees
Energy at 0K	-1034.999738
Energy at 298.15K
HF Energy	-1034.999738
Nuclear repulsion energy	533.910583

Atom	x (Å)	y (Å)	z (Å)
C1	0.095	-0.634	0.000
C2	-0.624	0.740	0.000
Cl3	1.841	-0.455	0.000
F4	-0.295	-1.314	1.086
F5	-0.295	-1.314	-1.086
F6	-1.944	0.541	0.000
F7	-0.295	1.438	1.086
F8	-0.295	1.438	-1.086

	C1	C2	Cl3	F4	F5	F6	F7	F8
C1		1.5510	1.7557	1.3392	1.3392	2.3532	2.3715	2.3715
C2	1.5510		2.7401	2.3463	2.3463	1.3341	1.3320	1.3320
Cl3	1.7557	2.7401		2.5461	2.5461	3.9140	3.0540	3.0540
F4	1.3392	2.3463	2.5461		2.1719	2.7088	2.7516	3.5053
F5	1.3392	2.3463	2.5461	2.1719		2.7088	3.5053	2.7516
F6	2.3532	1.3341	3.9140	2.7088	2.7088		2.1678	2.1678
F7	2.3715	1.3320	3.0540	2.7516	3.5053	2.1678		2.1714
F8	2.3715	1.3320	3.0540	3.5053	2.7516	2.1678	2.1714

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.071	C1	C2	F7	110.462
C1	C2	F8	110.462	C2	C1	Cl3	111.772
C2	C1	F4	108.326	C2	C1	F5	108.326
Cl3	C1	F4	109.981	Cl3	C1	F5	109.981
F4	C1	F5	108.368	F6	C2	F7	108.804
F6	C2	F8	108.804	F7	C2	F8	109.199

Number	Element	Mulliken
1	C	0.199
2	C	0.841
3	Cl	0.184
4	F	-0.204
5	F	-0.204
6	F	-0.286
7	F	-0.266
8	F	-0.266

All results from a given calculation for CF₃CF₂Cl (pentafluorochloroethane)

using model chemistry: HSEh1PBE/6-31+G**

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
	0.562	0.012	0.000	0.563
CHELPG
AIM
ESP

	x	y	z
x	7.087	-0.009	0.000
y	-0.009	5.410	0.000
z	0.000	0.000	5.423

<r²>	250.529
(<r²>)^1/2	15.828

All results from a given calculation for CF3CF2Cl (pentafluorochloroethane)

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

All results from a given calculation for CF₃CF₂Cl (pentafluorochloroethane)