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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	-376.849031
Energy at 298.15K
HF Energy	-375.807555
Nuclear repulsion energy	191.767206

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3153	3153
2	A	3107	3107
3	A	3088	3088
4	A	1524	1524
5	A	1488	1488
6	A	1444	1444
7	A	1371	1371
8	A	1286	1286
9	A	1202	1202
10	A	1172	1172
11	A	1158	1158
12	A	1132	1132
13	A	929	929
14	A	586	586
15	A	477	477
16	A	430	430
17	A	234	234
18	A	123	123

Atom	x (Å)	y (Å)	z (Å)
C1	-0.767	-0.609	-0.269
C2	0.472	0.021	0.331
F3	-1.861	0.107	0.143
F4	1.539	-0.735	-0.015
F5	0.643	1.256	-0.183
H6	-0.688	-0.575	-1.361
H7	-0.855	-1.647	0.067
H8	0.421	0.099	1.422

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5144	1.3709	2.3240	2.3399	1.0946	1.0941	2.1848
C2	1.5144		2.3426	1.3530	1.3489	2.1358	2.1477	1.0952
F3	1.3709	2.3426		3.5069	2.7746	2.0250	2.0229	2.6160
F4	2.3240	1.3530	3.5069		2.1908	2.6075	2.5634	2.0031
F5	2.3399	1.3489	2.7746	2.1908		2.5514	3.2762	1.9914
H6	1.0946	2.1358	2.0250	2.6075	2.5514		1.7928	3.0702
H7	1.0941	2.1477	2.0229	2.5634	3.2762	1.7928		2.5519
H8	2.1848	1.0952	2.6160	2.0031	1.9914	3.0702	2.5519

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

using model chemistry: CCSD(T)/6-31G(2df,p)

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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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	108.160	C1	C2	F5	109.484
C1	C2	H8	112.709	C2	C1	F3	108.465
C2	C1	H6	108.837	C2	C1	H7	109.797
F3	C1	H6	109.936	F3	C1	H7	109.790
F4	C2	F5	108.356	F4	C2	H8	109.355
F5	C2	H8	108.688	H6	C1	H7	109.989

	hartrees
Energy at 0K	-376.847212
Energy at 298.15K
HF Energy	-375.805206
Nuclear repulsion energy	194.924056

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3090	3090
2	A'	3075	3075
3	A'	1520	1520
4	A'	1466	1466
5	A'	1441	1441
6	A'	1215	1215
7	A'	1137	1137
8	A'	900	900
9	A'	772	772
10	A'	523	523
11	A'	235	235
12	A"	3139	3139
13	A"	1442	1442
14	A"	1302	1302
15	A"	1189	1189
16	A"	987	987
17	A"	370	370
18	A"	119	119

Atom	x (Å)	y (Å)	z (Å)
C1	0.749	-0.828	0.000
C2	0.357	0.635	0.000
F3	-0.391	-1.584	0.000
F4	-0.391	0.901	1.092
F5	-0.391	0.901	-1.092
H6	1.339	-1.048	-0.896
H7	1.339	-1.048	0.896
H8	1.234	1.294	0.000

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5141	1.3683	2.3410	2.3410	1.0951	1.0951	2.1761
C2	1.5141		2.3419	1.3500	1.3500	2.1446	2.1446	1.0970
F3	1.3683	2.3419		2.7148	2.7148	2.0204	2.0204	3.3052
F4	2.3410	1.3500	2.7148		2.1841	3.2777	2.6133	1.9967
F5	2.3410	1.3500	2.7148	2.1841		2.6133	3.2777	1.9967
H6	1.0951	2.1446	2.0204	3.2777	2.6133		1.7919	2.5096
H7	1.0951	2.1446	2.0204	2.6133	3.2777	1.7919		2.5096
H8	2.1761	1.0970	3.3052	1.9967	1.9967	2.5096	2.5096

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.504	C1	C2	F5	109.504
C1	C2	H8	111.908	C2	C1	F3	108.572
C2	C1	H6	109.512	C2	C1	H7	109.512
F3	C1	H6	109.711	F3	C1	H7	109.711
F4	C2	F5	107.982	F4	C2	H8	108.929
F5	C2	H8	108.929	H6	C1	H7	109.803

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

using model chemistry: CCSD(T)/6-31G(2df,p)

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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