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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A
1	2	no	Cs	¹A^'

	hartrees
Energy at 0K	-377.070184
Energy at 298.15K
HF Energy	-375.942675
Nuclear repulsion energy	191.176002

Atom	x (Å)	y (Å)	z (Å)
C1	-0.773	-0.590	-0.285
C2	0.466	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	-0.524	-1.371
H7	-0.865	-1.629	0.030
H8	0.413	0.103	1.414

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5113	1.3782	2.3245	2.3515	1.0898	1.0896	2.1854
C2	1.5113		2.3501	1.3590	1.3539	2.1388	2.1396	1.0896
F3	1.3782	2.3501		3.5172	2.8215	2.0196	2.0163	2.6141
F4	2.3245	1.3590	3.5172		2.1903	2.6341	2.5472	2.0008
F5	2.3515	1.3539	2.8215	2.1903		2.5532	3.2790	1.9870
H6	1.0898	2.1388	2.0196	2.6341	2.5532		1.7914	3.0690
H7	1.0896	2.1396	2.0163	2.5472	3.2790	1.7914		2.5589
H8	2.1854	1.0896	2.6141	2.0008	1.9870	3.0690	2.5589

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	108.045	C1	C2	F5	110.193
C1	C2	H8	113.343	C2	C1	F3	108.758
C2	C1	H6	109.561	C2	C1	H7	109.637
F3	C1	H6	109.270	F3	C1	H7	109.023
F4	C2	F5	107.676	F4	C2	H8	109.099
F5	C2	H8	108.333	H6	C1	H7	110.562

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

using model chemistry: QCISD/aug-cc-pVTZ

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-377.068103
Energy at 298.15K
HF Energy	-375.940473
Nuclear repulsion energy	193.944054

Atom	x (Å)	y (Å)	z (Å)
C1	0.739	-0.833	0.000
C2	0.358	0.629	0.000
F3	-0.388	-1.617	0.000
F4	-0.388	0.923	1.093
F5	-0.388	0.923	-1.093
H6	1.324	-1.051	-0.895
H7	1.324	-1.051	0.895
H8	1.241	1.271	0.000

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5104	1.3730	2.3548	2.3548	1.0908	1.0908	2.1626
C2	1.5104		2.3661	1.3551	1.3551	2.1347	2.1347	1.0920
F3	1.3730	2.3661		2.7646	2.7646	2.0122	2.0122	3.3155
F4	2.3548	1.3551	2.7646		2.1860	3.2827	2.6201	1.9920
F5	2.3548	1.3551	2.7646	2.1860		2.6201	3.2827	1.9920
H6	1.0908	2.1347	2.0122	3.2827	2.6201		1.7892	2.4903
H7	1.0908	2.1347	2.0122	2.6201	3.2827	1.7892		2.4903
H8	2.1626	1.0920	3.3155	1.9920	1.9920	2.4903	2.4903

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.404	C1	C2	F5	110.404
C1	C2	H8	111.390	C2	C1	F3	110.197
C2	C1	H6	109.241	C2	C1	H7	109.241
F3	C1	H6	108.976	F3	C1	H7	108.976
F4	C2	F5	107.526	F4	C2	H8	108.502
F5	C2	H8	108.502	H6	C1	H7	110.200

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

using model chemistry: QCISD/aug-cc-pVTZ

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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