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

States and conformations

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.322	0.168	0.000
C2	-0.900	1.032	0.000
H3	1.261	0.720	0.000
F4	0.322	-0.646	1.096
F5	0.322	-0.646	-1.096
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		1.4966	1.0889	1.3647	1.3647	2.1175	2.1267	2.1267
C2	1.4966		2.1831	2.3470	2.3470	1.0886	1.0884	1.0884
H3	1.0889	2.1831		1.9867	1.9867	3.0611	2.5227	2.5227
F4	1.3647	2.3470	1.9867		2.1911	2.5916	2.6209	3.2805
F5	1.3647	2.3470	1.9867	2.1911		2.5916	3.2805	2.6209
H6	2.1175	1.0886	3.0611	2.5916	2.5916		1.7781	1.7781
H7	2.1267	1.0884	2.5227	2.6209	3.2805	1.7781		1.7765
H8	2.1267	1.0884	2.5227	3.2805	2.6209	1.7781	1.7765

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H6	108.962		C1	C2	H7	109.707
C1	C2	H8	109.707		C2	C1	H3	114.285
C2	C1	F4	110.134		C2	C1	F5	110.134
H3	C1	F4	107.596		H3	C1	F5	107.596
F4	C1	F5	106.784		H6	C2	H7	109.527
H6	C2	H8	109.527		H7	C2	H8	109.398