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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	-376.226287
Energy at 298.15K
HF Energy	-375.666930
Nuclear repulsion energy	185.520863

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3164	3036	26.46
2	A	3149	3022	6.60
3	A	3093	2967	8.23
4	A	1561	1498	3.47
5	A	1472	1413	7.14
6	A	1434	1376	23.01
7	A	1363	1308	17.87
8	A	1255	1204	9.67
9	A	1167	1120	28.17
10	A	1144	1098	49.29
11	A	1090	1046	112.90
12	A	1049	1007	33.81
13	A	922	885	36.54
14	A	542	520	7.64
15	A	464	445	27.91
16	A	406	389	9.52
17	A	238	229	13.95
18	A	119	114	13.14

Atom	x (Å)	y (Å)	z (Å)
C1	-0.760	-0.603	-0.322
C2	0.455	0.019	0.341
F3	-1.928	0.086	0.171
F4	1.580	-0.784	0.007
F5	0.681	1.314	-0.186
H6	-0.707	-0.478	-1.411
H7	-0.843	-1.663	-0.054
H8	0.388	0.099	1.430

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5182	1.4430	2.3703	2.4023	1.0967	1.0967	2.2091
C2	1.5182		2.3907	1.4216	1.4154	2.1600	2.1620	1.0940
F3	1.4430	2.3907		3.6183	2.9059	2.0758	2.0708	2.6362
F4	2.3703	1.4216	3.6183		2.2900	2.7083	2.5788	2.0553
F5	2.4023	1.4154	2.9059	2.2900		2.5763	3.3473	2.0422
H6	1.0967	2.1600	2.0758	2.7083	2.5763		1.8065	3.0981
H7	1.0967	2.1620	2.0708	2.5788	3.3473	1.8065		2.6122
H8	2.2091	1.0940	2.6362	2.0553	2.0422	3.0981	2.6122

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

using model chemistry: CCD/6-31G

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	107.422	C1	C2	F5	109.899
C1	C2	H8	114.520	C2	C1	F3	107.651
C2	C1	H6	110.345	C2	C1	H7	110.504
F3	C1	H6	108.876	F3	C1	H7	108.476
F4	C2	F5	107.647	F4	C2	H8	108.879
F5	C2	H8	108.264	H6	C1	H7	110.897

	hartrees
Energy at 0K	-376.222314
Energy at 298.15K
HF Energy	-375.662063
Nuclear repulsion energy	188.432196

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3115	2989	32.99
2	A'	3079	2955	7.68
3	A'	1558	1495	3.28
4	A'	1467	1407	7.08
5	A'	1429	1371	24.03
6	A'	1168	1121	62.52
7	A'	1058	1015	4.40
8	A'	883	847	44.22
9	A'	730	700	55.59
10	A'	466	447	19.51
11	A'	230	221	2.76
12	A"	3140	3013	14.60
13	A"	1428	1371	27.75
14	A"	1274	1222	12.17
15	A"	1149	1102	48.41
16	A"	980	940	59.92
17	A"	362	347	0.12
18	A"	115	110	3.45

Atom	x (Å)	y (Å)	z (Å)
C1	0.779	-0.824	0.000
C2	0.378	0.639	0.000
F3	-0.404	-1.644	0.000
F4	-0.404	0.928	1.145
F5	-0.404	0.928	-1.145
H6	1.359	-1.057	-0.902
H7	1.359	-1.057	0.902
H8	1.240	1.316	0.000

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5164	1.4391	2.4039	2.4039	1.0979	1.0979	2.1889
C2	1.5164		2.4126	1.4163	1.4163	2.1568	2.1568	1.0970
F3	1.4391	2.4126		2.8156	2.8156	2.0655	2.0655	3.3860
F4	2.4039	1.4163	2.8156		2.2907	3.3525	2.6656	2.0409
F5	2.4039	1.4163	2.8156	2.2907		2.6656	3.3525	2.0409
H6	1.0979	2.1568	2.0655	3.3525	2.6656		1.8048	2.5413
H7	1.0979	2.1568	2.0655	2.6656	3.3525	1.8048		2.5413
H8	2.1889	1.0970	3.3860	2.0409	2.0409	2.5413	2.5413

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.061	C1	C2	F5	110.061
C1	C2	H8	112.792	C2	C1	F3	109.410
C2	C1	H6	110.152	C2	C1	H7	110.152
F3	C1	H6	108.255	F3	C1	H7	108.255
F4	C2	F5	107.938	F4	C2	H8	107.919
F5	C2	H8	107.919	H6	C1	H7	110.565

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

using model chemistry: CCD/6-31G

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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