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)=FULL/aug-cc-pVDZ

States and conformations

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.772	-0.605	-0.288
C2	0.465	0.019	0.336
F3	-1.895	0.108	0.152
F4	1.553	-0.760	-0.008
F5	0.676	1.274	-0.185
H6	-0.712	-0.537	-1.386
H7	-0.869	-1.653	0.039
H8	0.420	0.105	1.433

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5195	1.4013	2.3469	2.3742	1.1021	1.1022	2.2110
C2	1.5195		2.3695	1.3818	1.3750	2.1589	2.1596	1.1017
F3	1.4013	2.3695		3.5597	2.8433	2.0452	2.0413	2.6469
F4	2.3469	1.3818	3.5597		2.2223	2.6604	2.5819	2.0273
F5	2.3742	1.3750	2.8433	2.2223		2.5787	3.3172	2.0126
H6	1.1021	2.1589	2.0452	2.6604	2.5787		1.8169	3.1056
H7	1.1022	2.1596	2.0413	2.5819	3.3172	1.8169		2.5879
H8	2.2110	1.1017	2.6469	2.0273	2.0126	3.1056	2.5879

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	F4	107.891		C1	C2	F5	110.119
C1	C2	H8	114.078		C2	C1	F3	108.369
C2	C1	H6	109.850		C2	C1	H7	109.897
F3	C1	H6	108.986		F3	C1	H7	108.662
F4	C2	F5	107.440		F4	C2	H8	108.912
F5	C2	H8	108.199		H6	C1	H7	111.021