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	hartrees
Energy at 0K	-377.073806
Energy at 298.15K
HF Energy	-375.943476
Nuclear repulsion energy	191.182435

Atom	x (Å)	y (Å)	z (Å)
C1	-0.773	-0.590	-0.285
C2	0.465	0.020	0.329
F3	-1.876	0.112	0.152
F4	1.528	-0.758	-0.007
F5	0.682	1.254	-0.183
H6	-0.712	-0.523	-1.372
H7	-0.865	-1.629	0.030
H8	0.413	0.103	1.414

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5111	1.3783	2.3244	2.3513	1.0899	1.0896	2.1856
C2	1.5111		2.3498	1.3590	1.3540	2.1386	2.1394	1.0896
F3	1.3783	2.3498		3.5171	2.8212	2.0198	2.0164	2.6142
F4	2.3244	1.3590	3.5171		2.1900	2.6338	2.5472	2.0008
F5	2.3513	1.3540	2.8212	2.1900		2.5527	3.2788	1.9872
H6	1.0899	2.1386	2.0198	2.6338	2.5527		1.7917	3.0692
H7	1.0896	2.1394	2.0164	2.5472	3.2788	1.7917		2.5590
H8	2.1856	1.0896	2.6142	2.0008	1.9872	3.0692	2.5590

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	108.048	C1	C2	F5	110.185
C1	C2	H8	113.370	C2	C1	F3	108.742
C2	C1	H6	109.553	C2	C1	H7	109.630
F3	C1	H6	109.279	F3	C1	H7	109.023
F4	C2	F5	107.654	F4	C2	H8	109.093
F5	C2	H8	108.337	H6	C1	H7	110.582

All results from a given calculation for CHF₂CH₂F (Ethane, 1,1,2-trifluoro)

using model chemistry: QCISD/daug-cc-pVTZ

States and conformations

	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: QCISD/daug-cc-pVTZ

States and conformations

All results from a given calculation for CHF₂CH₂F (Ethane, 1,1,2-trifluoro)