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 CF₃CH₂Cl (2,2,2-Trifluoroethyl chloride)

using model chemistry: CCSD(T)/cc-pVTZ

States and conformations

Geometric Data calculated at CCSD(T)/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.862	0.490	0.000
C2	0.652	0.429	0.000
Cl3	-1.581	-1.134	0.000
H4	-1.187	1.019	0.892
H5	-1.187	1.019	-0.892
F6	1.130	1.683	0.000
F7	1.130	-0.190	1.080
F8	1.130	-0.190	-1.080

Atom - Atom Distances (Å)

	C1	C2	Cl3	H4	H5	F6	F7	F8
C1		1.5154	1.7763	1.0867	1.0867	2.3226	2.3666	2.3666
C2	1.5154		2.7258	2.1274	2.1274	1.3425	1.3338	1.3338
Cl3	1.7763	2.7258		2.3639	2.3639	3.9104	3.0675	3.0675
H4	1.0867	2.1274	2.3639		1.7836	2.5706	2.6212	3.2746
H5	1.0867	2.1274	2.3639	1.7836		2.5706	3.2746	2.6212
F6	2.3226	1.3425	3.9104	2.5706	2.5706		2.1627	2.1627
F7	2.3666	1.3338	3.0675	2.6212	3.2746	2.1627		2.1598
F8	2.3666	1.3338	3.0675	3.2746	2.6212	2.1627	2.1598

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	F6	108.574		C1	C2	F7	112.165
C1	C2	F8	112.165		C2	C1	Cl3	111.559
C2	C1	H4	108.567		C2	C1	H5	108.567
Cl3	C1	H4	108.921		Cl3	C1	H5	108.921
H4	C1	H5	110.303		F6	C2	F7	107.822
F6	C2	F8	107.822		F7	C2	F8	108.116