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 CHFClCHClF (ethane, 1,2-dichloro-1,2-difluoro-)

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

States and conformations

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

Point Group is C_i

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.766
C2	0.000	0.000	0.766
H3	1.020	0.000	-1.176
H4	-1.020	0.000	1.176
F5	-0.676	-1.119	-1.206
F6	0.676	1.119	1.206
Cl7	-0.850	1.457	-1.361
Cl8	0.850	-1.457	1.361

Atom - Atom Distances (Å)

	C1	C2	H3	H4	F5	F6	Cl7	Cl8
C1		1.5316	1.0997	2.1932	1.3795	2.3658	1.7883	2.7142
C2	1.5316		2.1932	1.0997	2.3658	1.3795	2.7142	1.7883
H3	1.0997	2.1932		3.1134	2.0327	2.6537	2.3779	2.9299
H4	2.1932	1.0997	3.1134		2.6537	2.0327	2.9299	2.3779
F5	1.3795	2.3658	2.0327	2.6537		3.5573	2.5859	3.0054
F6	2.3658	1.3795	2.6537	2.0327	3.5573		3.0054	2.5859
Cl7	1.7883	2.7142	2.3779	2.9299	2.5859	3.0054		4.3341
Cl8	2.7142	1.7883	2.9299	2.3779	3.0054	2.5859	4.3341

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H4	111.877		C1	C2	F6	108.608
C1	C2	Cl8	109.439		C2	C1	H3	111.877
C2	C1	F5	108.608		C2	C1	Cl7	109.439
H3	C1	F5	109.634		H3	C1	Cl7	108.484
H4	C2	F6	109.634		H4	C2	Cl8	108.484
F5	C1	Cl7	108.750		F6	C2	Cl8	108.750