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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	-377.059011
Energy at 298.15K
HF Energy	-375.943055
Nuclear repulsion energy	191.487581

Atom	x (Å)	y (Å)	z (Å)
C1	-0.774	-0.587	-0.285
C2	0.466	0.020	0.328
F3	-1.873	0.113	0.152
F4	1.524	-0.759	-0.006
F5	0.684	1.252	-0.182
H6	-0.713	-0.521	-1.371
H7	-0.866	-1.626	0.029
H8	0.413	0.103	1.412

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5109	1.3741	2.3220	2.3490	1.0894	1.0891	2.1830
C2	1.5109		2.3479	1.3555	1.3507	2.1374	2.1382	1.0891
F3	1.3741	2.3479		3.5112	2.8195	2.0167	2.0133	2.6102
F4	2.3220	1.3555	3.5112		2.1861	2.6317	2.5426	1.9974
F5	2.3490	1.3507	2.8195	2.1861		2.5511	3.2750	1.9839
H6	1.0894	2.1374	2.0167	2.6317	2.5511		1.7894	3.0663
H7	1.0891	2.1382	2.0133	2.5426	3.2750	1.7894		2.5566
H8	2.1830	1.0891	2.6102	1.9974	1.9839	3.0663	2.5566

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	108.084	C1	C2	F5	110.220
C1	C2	H8	113.202	C2	C1	F3	108.852
C2	C1	H6	109.503	C2	C1	H7	109.576
F3	C1	H6	109.355	F3	C1	H7	109.087
F4	C2	F5	107.763	F4	C2	H8	109.100
F5	C2	H8	108.332	H6	C1	H7	110.442

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

using model chemistry: CCD/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	-377.056981
Energy at 298.15K
HF Energy	-375.940882
Nuclear repulsion energy	194.277034

Atom	x (Å)	y (Å)	z (Å)
C1	0.737	-0.833	0.000
C2	0.356	0.628	0.000
F3	-0.387	-1.615	0.000
F4	-0.387	0.922	1.090
F5	-0.387	0.922	-1.090
H6	1.322	-1.051	-0.894
H7	1.322	-1.051	0.894
H8	1.240	1.268	0.000

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5101	1.3695	2.3519	2.3519	1.0902	1.0902	2.1604
C2	1.5101		2.3634	1.3514	1.3514	2.1335	2.1335	1.0915
F3	1.3695	2.3634		2.7618	2.7618	2.0094	2.0094	3.3108
F4	2.3519	1.3514	2.7618		2.1804	3.2785	2.6175	1.9886
F5	2.3519	1.3514	2.7618	2.1804		2.6175	3.2785	1.9886
H6	1.0902	2.1335	2.0094	3.2785	2.6175		1.7874	2.4866
H7	1.0902	2.1335	2.0094	2.6175	3.2785	1.7874		2.4866
H8	2.1604	1.0915	3.3108	1.9886	1.9886	2.4866	2.4866

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.434	C1	C2	F5	110.434
C1	C2	H8	111.266	C2	C1	F3	110.222
C2	C1	H6	109.205	C2	C1	H7	109.205
F3	C1	H6	109.035	F3	C1	H7	109.035
F4	C2	F5	107.558	F4	C2	H8	108.520
F5	C2	H8	108.520	H6	C1	H7	110.128

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

using model chemistry: CCD/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)