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 CH₃CHF₂ (Ethane, 1,1-difluoro-)

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

States and conformations

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.322	0.167	0.000
C2	-0.900	1.031	0.000
H3	1.260	0.720	0.000
F4	0.322	-0.646	1.095
F5	0.322	-0.646	-1.095
H6	-1.783	0.395	0.000
H7	-0.905	1.660	0.888
H8	-0.905	1.660	-0.888

Atom - Atom Distances (Å)

	C1	C2	H3	F4	F5	H6	H7	H8
C1		1.4965	1.0888	1.3639	1.3639	2.1173	2.1266	2.1266
C2	1.4965		2.1827	2.3462	2.3462	1.0885	1.0883	1.0883
H3	1.0888	2.1827		1.9860	1.9860	3.0607	2.5222	2.5222
F4	1.3639	2.3462	1.9860		2.1898	2.5910	2.6203	3.2796
F5	1.3639	2.3462	1.9860	2.1898		2.5910	3.2796	2.6203
H6	2.1173	1.0885	3.0607	2.5910	2.5910		1.7780	1.7780
H7	2.1266	1.0883	2.5222	2.6203	3.2796	1.7780		1.7763
H8	2.1266	1.0883	2.5222	3.2796	2.6203	1.7780	1.7763

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H6	108.962		C1	C2	H7	109.711
C1	C2	H8	109.711		C2	C1	H3	114.262
C2	C1	F4	110.133		C2	C1	F5	110.133
H3	C1	F4	107.607		H3	C1	F5	107.607
F4	C1	F5	106.790		H6	C2	H7	109.524
H6	C2	H8	109.524		H7	C2	H8	109.394