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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	-376.882550
Energy at 298.15K
HF Energy	-375.938164
Nuclear repulsion energy	190.356848

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3160	3041
2	A	3127	3010
3	A	3091	2975
4	A	1520	1463
5	A	1489	1433
6	A	1439	1385
7	A	1374	1323
8	A	1290	1242
9	A	1179	1135
10	A	1154	1111
11	A	1127	1085
12	A	1099	1058
13	A	921	886
14	A	585	563
15	A	483	465
16	A	429	413
17	A	246	237
18	A	116	112

Atom	x (Å)	y (Å)	z (Å)
C1	-0.776	-0.593	-0.284
C2	0.468	0.020	0.329
F3	-1.886	0.112	0.150
F4	1.536	-0.761	-0.008
F5	0.684	1.261	-0.182
H6	-0.715	-0.533	-1.372
H7	-0.866	-1.632	0.041
H8	0.419	0.100	1.417

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5168	1.3843	2.3348	2.3624	1.0922	1.0920	2.1910
C2	1.5168		2.3627	1.3654	1.3593	2.1448	2.1430	1.0919
F3	1.3843	2.3627		3.5351	2.8345	2.0261	2.0232	2.6298
F4	2.3348	1.3654	3.5351		2.2014	2.6419	2.5554	2.0052
F5	2.3624	1.3593	2.8345	2.2014		2.5673	3.2895	1.9938
H6	1.0922	2.1448	2.0261	2.6419	2.5673		1.7969	3.0766
H7	1.0920	2.1430	2.0232	2.5554	3.2895	1.7969		2.5579
H8	2.1910	1.0919	2.6298	2.0052	1.9938	3.0766	2.5579

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

using model chemistry: CCSD(T)/TZVP

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	108.094	C1	C2	F5	110.330
C1	C2	H8	113.249	C2	C1	F3	108.973
C2	C1	H6	109.510	C2	C1	H7	109.379
F3	C1	H6	109.231	F3	C1	H7	109.009
F4	C2	F5	107.790	F4	C2	H8	108.867
F5	C2	H8	108.366	H6	C1	H7	110.712

	hartrees
Energy at 0K	-376.880248
Energy at 298.15K
HF Energy	-375.935638
Nuclear repulsion energy	193.015817

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3099	2983
2	A'	3079	2963
3	A'	1518	1461
4	A'	1464	1409
5	A'	1438	1384
6	A'	1200	1155
7	A'	1117	1075
8	A'	881	848
9	A'	766	737
10	A'	524	504
11	A'	236	227
12	A"	3142	3024
13	A"	1430	1377
14	A"	1304	1255
15	A"	1161	1118
16	A"	971	934
17	A"	374	360
18	A"	115	111

Atom	x (Å)	y (Å)	z (Å)
C1	0.739	-0.836	0.000
C2	0.357	0.630	0.000
F3	-0.388	-1.630	0.000
F4	-0.388	0.930	1.099
F5	-0.388	0.930	-1.099
H6	1.326	-1.050	-0.897
H7	1.326	-1.050	0.897
H8	1.245	1.270	0.000

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5154	1.3791	2.3661	2.3661	1.0931	1.0931	2.1660
C2	1.5154		2.3800	1.3610	1.3610	2.1373	2.1373	1.0946
F3	1.3791	2.3800		2.7863	2.7863	2.0198	2.0198	3.3285
F4	2.3661	1.3610	2.7863		2.1976	3.2931	2.6272	1.9974
F5	2.3661	1.3610	2.7863	2.1976		2.6272	3.2931	1.9974
H6	1.0931	2.1373	2.0198	3.2931	2.6272		1.7941	2.4891
H7	1.0931	2.1373	2.0198	2.6272	3.2931	1.7941		2.4891
H8	2.1660	1.0946	3.3285	1.9974	1.9974	2.4891	2.4891

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.580	C1	C2	F5	110.580
C1	C2	H8	111.155	C2	C1	F3	110.538
C2	C1	H6	108.970	C2	C1	H7	108.970
F3	C1	H6	109.029	F3	C1	H7	109.029
F4	C2	F5	107.670	F4	C2	H8	108.372
F5	C2	H8	108.372	H6	C1	H7	110.299

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

using model chemistry: CCSD(T)/TZVP

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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