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 CF₃CHFCl (1,1,1,2-tetrafluorochloroethane)

using model chemistry: MP3/6-31+G**

States and conformations

Geometric Data calculated at MP3/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.442	0.478	-0.474
C2	-0.855	-0.178	-0.000
H3	0.433	0.537	-1.559
F4	0.493	1.723	0.067
Cl5	1.843	-0.471	0.021
F6	-0.889	-0.280	1.327
F7	-1.881	0.581	-0.403
F8	-0.979	-1.395	-0.540

Atom - Atom Distances (Å)

	C1	C2	H3	F4	Cl5	F6	F7	F8
C1		1.5285	1.0868	1.3585	1.7634	2.3639	2.3264	2.3520
C2	1.5285		2.1447	2.3316	2.7139	1.3313	1.3391	1.3371
H3	1.0868	2.1447		2.0137	2.3460	3.2776	2.5868	2.6009
F4	1.3585	2.3316	2.0137		2.5764	2.7402	2.6763	3.5013
Cl5	1.7634	2.7139	2.3460	2.5764		3.0341	3.8934	3.0224
F6	2.3639	1.3313	3.2776	2.7402	3.0341		2.1725	2.1766
F7	2.3264	1.3391	2.5868	2.6763	3.8934	2.1725		2.1769
F8	2.3520	1.3371	2.6009	3.5013	3.0224	2.1766	2.1769

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	F6	111.319		C1	C2	F7	108.259
C1	C2	F8	110.145		C2	C1	H3	109.011
C2	C1	F4	107.583		C2	C1	Cl5	110.856
H3	C1	F4	110.377		H3	C1	Cl5	108.448
F4	C1	Cl5	110.558		F6	C2	F7	108.886
F6	C2	F8	109.313		F7	C2	F8	108.870