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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	-376.970385
Energy at 298.15K
HF Energy	-375.938336
Nuclear repulsion energy	190.486491

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3160	3021
2	A	3127	2990
3	A	3091	2955
4	A	1521	1454
5	A	1490	1425
6	A	1440	1377
7	A	1376	1315
8	A	1291	1235
9	A	1180	1128
10	A	1156	1105
11	A	1129	1080
12	A	1102	1053
13	A	922	881
14	A	586	560
15	A	484	463
16	A	430	411
17	A	247	236
18	A	115	110

Atom	x (Å)	y (Å)	z (Å)
C1	-0.776	-0.593	-0.283
C2	0.468	0.020	0.329
F3	-1.885	0.111	0.150
F4	1.535	-0.761	-0.008
F5	0.683	1.260	-0.182
H6	-0.714	-0.532	-1.371
H7	-0.865	-1.631	0.040
H8	0.418	0.099	1.416

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5156	1.3832	2.3333	2.3608	1.0914	1.0912	2.1890
C2	1.5156		2.3612	1.3644	1.3585	2.1428	2.1414	1.0912
F3	1.3832	2.3612		3.5328	2.8327	2.0248	2.0219	2.6278
F4	2.3333	1.3644	3.5328		2.2000	2.6396	2.5535	2.0039
F5	2.3608	1.3585	2.8327	2.2000		2.5653	3.2873	1.9925
H6	1.0914	2.1428	2.0248	2.6396	2.5653		1.7951	3.0738
H7	1.0912	2.1414	2.0219	2.5535	3.2873	1.7951		2.5560
H8	2.1890	1.0912	2.6278	2.0039	1.9925	3.0738	2.5560

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

using model chemistry: CCSD(T)=FULL/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	108.112	C1	C2	F5	110.333
C1	C2	H8	113.223	C2	C1	F3	108.999
C2	C1	H6	109.483	C2	C1	H7	109.387
F3	C1	H6	109.251	F3	C1	H7	109.029
F4	C2	F5	107.792	F4	C2	H8	108.876
F5	C2	H8	108.359	H6	C1	H7	110.665

	hartrees
Energy at 0K	-376.968095
Energy at 298.15K
HF Energy	-375.935791
Nuclear repulsion energy	193.129919

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3099	2963
2	A'	3078	2943
3	A'	1518	1451
4	A'	1465	1400
5	A'	1439	1376
6	A'	1202	1149
7	A'	1118	1069
8	A'	882	843
9	A'	767	733
10	A'	525	501
11	A'	237	226
12	A"	3142	3004
13	A"	1431	1368
14	A"	1305	1248
15	A"	1163	1111
16	A"	972	929
17	A"	374	358
18	A"	115	110

Atom	x (Å)	y (Å)	z (Å)
C1	0.739	-0.836	0.000
C2	0.357	0.630	0.000
F3	-0.388	-1.629	0.000
F4	-0.388	0.930	1.098
F5	-0.388	0.930	-1.098
H6	1.326	-1.050	-0.896
H7	1.326	-1.050	0.896
H8	1.244	1.269	0.000

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5145	1.3782	2.3648	2.3648	1.0924	1.0924	2.1646
C2	1.5145		2.3786	1.3602	1.3602	2.1361	2.1361	1.0939
F3	1.3782	2.3786		2.7846	2.7846	2.0186	2.0186	3.3264
F4	2.3648	1.3602	2.7846		2.1963	3.2912	2.6257	1.9963
F5	2.3648	1.3602	2.7846	2.1963		2.6257	3.2912	1.9963
H6	1.0924	2.1361	2.0186	3.2912	2.6257		1.7928	2.4875
H7	1.0924	2.1361	2.0186	2.6257	3.2912	1.7928		2.4875
H8	2.1646	1.0939	3.3264	1.9963	1.9963	2.4875	2.4875

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.579	C1	C2	F5	110.579
C1	C2	H8	111.147	C2	C1	F3	110.535
C2	C1	H6	108.975	C2	C1	H7	108.975
F3	C1	H6	109.033	F3	C1	H7	109.033
F4	C2	F5	107.673	F4	C2	H8	108.376
F5	C2	H8	108.376	H6	C1	H7	110.283

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

using model chemistry: CCSD(T)=FULL/TZVP

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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