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: QCISD(T)=FULL/aug-cc-pVDZ

States and conformations

Geometric Data calculated at QCISD(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	-1.120	-1.206
F6	0.676	1.120	1.206
Cl7	-0.851	1.456	-1.361
Cl8	0.851	-1.456	1.361

Atom - Atom Distances (Å)

	C1	C2	H3	H4	F5	F6	Cl7	Cl8
C1		1.5317	1.0998	2.1938	1.3804	2.3663	1.7887	2.7147
C2	1.5317		2.1938	1.0998	2.3663	1.3804	2.7147	1.7887
H3	1.0998	2.1938		3.1143	2.0332	2.6547	2.3785	2.9305
H4	2.1938	1.0998	3.1143		2.6547	2.0332	2.9305	2.3785
F5	1.3804	2.3663	2.0332	2.6547		3.5586	2.5871	3.0057
F6	2.3663	1.3804	2.6547	2.0332	3.5586		3.0057	2.5871
Cl7	1.7887	2.7147	2.3785	2.9305	2.5871	3.0057		4.3349
Cl8	2.7147	1.7887	2.9305	2.3785	3.0057	2.5871	4.3349

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H4	111.909		C1	C2	F6	108.580
C1	C2	Cl8	109.441		C2	C1	H3	111.909
C2	C1	F5	108.580		C2	C1	Cl7	109.441
H3	C1	F5	109.602		H3	C1	Cl7	108.501
H4	C2	F6	109.602		H4	C2	Cl8	108.501
F5	C1	Cl7	108.758		F6	C2	Cl8	108.758