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 CHF₂CH₂F (Ethane, 1,1,2-trifluoro)

using model chemistry: CCSD(T)/6-311+G(3df,2p)

States and conformations

Geometric Data calculated at CCSD(T)/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.773	-0.594	-0.283
C2	0.468	0.020	0.330
F3	-1.875	0.111	0.151
F4	1.531	-0.756	-0.008
F5	0.676	1.256	-0.183
H6	-0.710	-0.533	-1.371
H7	-0.865	-1.633	0.039
H8	0.418	0.103	1.417

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5140	1.3777	2.3262	2.3516	1.0919	1.0918	2.1898
C2	1.5140		2.3513	1.3589	1.3536	2.1415	2.1430	1.0922
F3	1.3777	2.3513		3.5180	2.8158	2.0220	2.0181	2.6194
F4	2.3262	1.3589	3.5180		2.1925	2.6322	2.5517	2.0024
F5	2.3516	1.3536	2.8158	2.1925		2.5558	3.2812	1.9891
H6	1.0919	2.1415	2.0220	2.6322	2.5558		1.7952	3.0746
H7	1.0918	2.1430	2.0181	2.5517	3.2812	1.7952		2.5608
H8	2.1898	1.0922	2.6194	2.0024	1.9891	3.0746	2.5608

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	F4	108.009		C1	C2	F5	110.058
C1	C2	H8	113.337		C2	C1	F3	108.712
C2	C1	H6	109.462		C2	C1	H7	109.593
F3	C1	H6	109.378		F3	C1	H7	109.071
F4	C2	F5	107.863		F4	C2	H8	109.073
F5	C2	H8	108.362		H6	C1	H7	110.594