Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CF₃CF₂Cl (pentafluorochloroethane)

using model chemistry: CCSD(T)=FULL/cc-pVDZ

States and conformations

Geometric Data calculated at CCSD(T)=FULL/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.091	-0.635	0.000
C2	-0.627	0.736	0.000
Cl3	1.850	-0.441	0.000
F4	-0.297	-1.315	1.091
F5	-0.297	-1.315	-1.091
F6	-1.948	0.529	0.000
F7	-0.297	1.433	1.088
F8	-0.297	1.433	-1.088

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	F5	F6	F7	F8
C1		1.5467	1.7705	1.3431	1.3431	2.3472	2.3686	2.3686
C2	1.5467		2.7423	2.3460	2.3460	1.3371	1.3340	1.3340
Cl3	1.7705	2.7423		2.5629	2.5629	3.9201	3.0509	3.0509
F4	1.3431	2.3460	2.5629		2.1822	2.7046	2.7479	3.5073
F5	1.3431	2.3460	2.5629	2.1822		2.7046	3.5073	2.7479
F6	2.3472	1.3371	3.9201	2.7046	2.7046		2.1738	2.1738
F7	2.3686	1.3340	3.0509	2.7479	3.5073	2.1738		2.1770
F8	2.3686	1.3340	3.0509	3.5073	2.7479	2.1738	2.1770

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	F6	108.751		C1	C2	F7	110.400
C1	C2	F8	110.400		C2	C1	Cl3	111.346
C2	C1	F4	108.344		C2	C1	F5	108.344
Cl3	C1	F4	110.043		Cl3	C1	F5	110.043
F4	C1	F5	108.652		F6	C2	F7	108.946
F6	C2	F8	108.946		F7	C2	F8	109.364