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 CHFClCHFCl (1,2-dichloro-1,2-difluoroethane RR)

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 C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.226	0.732	0.395
C2	0.226	-0.732	0.395
H3	-1.321	0.826	0.345
H4	1.321	-0.826	0.345
F5	0.226	1.311	1.566
F6	-0.226	-1.311	1.566
Cl7	0.493	1.603	-0.989
Cl8	-0.493	-1.603	-0.989

Atom - Atom Distances (Å)

	C1	C2	H3	H4	F5	F6	Cl7	Cl8
C1		1.5325	1.0999	2.1954	1.3822	2.3553	1.7858	2.7277
C2	1.5325		2.1954	1.0999	2.3553	1.3822	2.7277	1.7858
H3	1.0999	2.1954		3.1146	2.0293	2.6936	2.3815	2.8917
H4	2.1954	1.0999	3.1146		2.6936	2.0293	2.8917	2.3815
F5	1.3822	2.3553	2.0293	2.6936		2.6612	2.5851	3.9417
F6	2.3553	1.3822	2.6936	2.0293	2.6612		3.9417	2.5851
Cl7	1.7858	2.7277	2.3815	2.8917	2.5851	3.9417		3.3547
Cl8	2.7277	1.7858	2.8917	2.3815	3.9417	2.5851	3.3547

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H4	111.976		C1	C2	F6	107.705
C1	C2	Cl8	110.338		C2	C1	H3	111.976
C2	C1	F5	107.705		C2	C1	Cl7	110.338
H3	C1	F5	109.153		H3	C1	Cl7	108.904
H4	C2	F6	109.153		H4	C2	Cl8	108.904
F5	C1	Cl7	108.702		F6	C2	Cl8	108.702