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: QCISD(T)/cc-pVTZ

States and conformations

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.862	0.491	0.000
C2	0.652	0.429	0.000
Cl3	-1.582	-1.134	0.000
H4	-1.187	1.020	0.892
H5	-1.187	1.020	-0.892
F6	1.131	1.684	0.000
F7	1.131	-0.191	1.081
F8	1.131	-0.191	-1.081

Atom - Atom Distances (Å)

	C1	C2	Cl3	H4	H5	F6	F7	F8
C1		1.5151	1.7772	1.0866	1.0866	2.3226	2.3671	2.3671
C2	1.5151		2.7259	2.1271	2.1271	1.3437	1.3344	1.3344
Cl3	1.7772	2.7259		2.3648	2.3648	3.9114	3.0684	3.0684
H4	1.0866	2.1271	2.3648		1.7837	2.5701	2.6212	3.2750
H5	1.0866	2.1271	2.3648	1.7837		2.5701	3.2750	2.6212
F6	2.3226	1.3437	3.9114	2.5701	2.5701		2.1640	2.1640
F7	2.3671	1.3344	3.0684	2.6212	3.2750	2.1640		2.1614
F8	2.3671	1.3344	3.0684	3.2750	2.6212	2.1640	2.1614

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	F6	108.523		C1	C2	F7	112.185
C1	C2	F8	112.185		C2	C1	Cl3	111.532
C2	C1	H4	108.560		C2	C1	H5	108.560
Cl3	C1	H4	108.932		Cl3	C1	H5	108.932
H4	C1	H5	110.324		F6	C2	F7	107.803
F6	C2	F8	107.803		F7	C2	F8	108.164