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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	-376.809588
Energy at 298.15K
HF Energy	-375.892349
Nuclear repulsion energy	191.074454

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3170	3170	34.23
2	A	3146	3146	21.95
3	A	3103	3103	17.85
4	A	1528	1528	1.97
5	A	1508	1508	19.21
6	A	1455	1455	28.62
7	A	1382	1382	29.24
8	A	1299	1299	13.30
9	A	1205	1205	103.86
10	A	1174	1174	60.13
11	A	1160	1160	145.31
12	A	1132	1132	48.51
13	A	937	937	35.89
14	A	592	592	5.21
15	A	488	488	20.94
16	A	438	438	5.78
17	A	250	250	8.80
18	A	126	126	8.54

Atom	x (Å)	y (Å)	z (Å)
C1	-0.772	-0.594	-0.282
C2	0.469	0.021	0.328
F3	-1.875	0.108	0.150
F4	1.533	-0.755	-0.008
F5	0.672	1.259	-0.182
H6	-0.704	-0.533	-1.372
H7	-0.858	-1.636	0.038
H8	0.415	0.100	1.416

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5137	1.3769	2.3269	2.3513	1.0936	1.0935	2.1851
C2	1.5137		2.3525	1.3590	1.3538	2.1382	2.1426	1.0926
F3	1.3769	2.3525		3.5191	2.8146	2.0247	2.0219	2.6164
F4	2.3269	1.3590	3.5191		2.1970	2.6291	2.5485	2.0027
F5	2.3513	1.3538	2.8146	2.1970		2.5535	3.2816	1.9904
H6	1.0936	2.1382	2.0247	2.6291	2.5535		1.7969	3.0701
H7	1.0935	2.1426	2.0219	2.5485	3.2816	1.7969		2.5559
H8	2.1851	1.0926	2.6164	2.0027	1.9904	3.0701	2.5559

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

using model chemistry: CCSD/6-311G**

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	108.074	C1	C2	F5	110.048
C1	C2	H8	112.952	C2	C1	F3	108.852
C2	C1	H6	109.125	C2	C1	H7	109.480
F3	C1	H6	109.542	F3	C1	H7	109.323
F4	C2	F5	108.162	F4	C2	H8	109.068
F5	C2	H8	108.428	H6	C1	H7	110.493

	hartrees
Energy at 0K	-376.806983
Energy at 298.15K
HF Energy	-375.889452
Nuclear repulsion energy	193.881436

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3120	3120	57.54
2	A'	3092	3092	10.69
3	A'	1526	1526	7.56
4	A'	1485	1485	30.51
5	A'	1449	1449	27.16
6	A'	1224	1224	115.75
7	A'	1142	1142	18.32
8	A'	903	903	39.21
9	A'	776	776	54.42
10	A'	529	529	14.06
11	A'	241	241	2.29
12	A"	3152	3152	22.98
13	A"	1450	1450	37.74
14	A"	1317	1317	19.53
15	A"	1192	1192	103.98
16	A"	988	988	58.85
17	A"	377	377	0.06
18	A"	121	121	2.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.740	-0.832	0.000
C2	0.355	0.631	0.000
F3	-0.388	-1.614	0.000
F4	-0.388	0.919	1.096
F5	-0.388	0.919	-1.096
H6	1.328	-1.047	-0.898
H7	1.328	-1.047	0.898
H8	1.240	1.277	0.000

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5128	1.3728	2.3535	2.3535	1.0946	1.0946	2.1669
C2	1.5128		2.3654	1.3550	1.3550	2.1378	2.1378	1.0953
F3	1.3728	2.3654		2.7606	2.7606	2.0177	2.0177	3.3179
F4	2.3535	1.3550	2.7606		2.1924	3.2842	2.6171	1.9946
F5	2.3535	1.3550	2.7606	2.1924		2.6171	3.2842	1.9946
H6	1.0946	2.1378	2.0177	3.2842	2.6171		1.7958	2.4929
H7	1.0946	2.1378	2.0177	2.6171	3.2842	1.7958		2.4929
H8	2.1669	1.0953	3.3179	1.9946	1.9946	2.4929	2.4929

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.180	C1	C2	F5	110.180
C1	C2	H8	111.361	C2	C1	F3	110.018
C2	C1	H6	109.089	C2	C1	H7	109.089
F3	C1	H6	109.204	F3	C1	H7	109.204
F4	C2	F5	107.995	F4	C2	H8	108.518
F5	C2	H8	108.518	H6	C1	H7	110.227

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

using model chemistry: CCSD/6-311G**

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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