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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	-377.087327
Energy at 298.15K
HF Energy	-375.956737
Nuclear repulsion energy	190.968870

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3147	3147
2	A	3116	3116
3	A	3082	3082
4	A	1504	1504
5	A	1476	1476
6	A	1416	1416
7	A	1358	1358
8	A	1280	1280
9	A	1183	1183
10	A	1149	1149
11	A	1137	1137
12	A	1109	1109
13	A	919	919
14	A	584	584
15	A	477	477
16	A	430	430
17	A	243	243
18	A	120	120

Atom	x (Å)	y (Å)	z (Å)
C1	-0.774	-0.592	-0.282
C2	0.467	0.020	0.329
F3	-1.878	0.111	0.150
F4	1.531	-0.758	-0.008
F5	0.680	1.257	-0.182
H6	-0.709	-0.532	-1.369
H7	-0.863	-1.631	0.036
H8	0.416	0.102	1.415

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5130	1.3789	2.3274	2.3543	1.0901	1.0900	2.1857
C2	1.5130		2.3544	1.3605	1.3555	2.1382	2.1402	1.0897
F3	1.3789	2.3544		3.5223	2.8227	2.0219	2.0192	2.6202
F4	2.3274	1.3605	3.5223		2.1948	2.6309	2.5489	2.0017
F5	2.3543	1.3555	2.8227	2.1948		2.5570	3.2815	1.9885
H6	1.0901	2.1382	2.0219	2.6309	2.5570		1.7905	3.0685
H7	1.0900	2.1402	2.0192	2.5489	3.2815	1.7905		2.5568
H8	2.1857	1.0897	2.6202	2.0017	1.9885	3.0685	2.5568

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

using model chemistry: CCSD(T)/Def2TZVPP

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	108.059	C1	C2	F5	110.200
C1	C2	H8	113.231	C2	C1	F3	108.916
C2	C1	H6	109.372	C2	C1	H7	109.538
F3	C1	H6	109.392	F3	C1	H7	109.178
F4	C2	F5	107.822	F4	C2	H8	109.056
F5	C2	H8	108.334	H6	C1	H7	110.421

	hartrees
Energy at 0K	-377.085256
Energy at 298.15K
HF Energy	-375.954492
Nuclear repulsion energy	193.689970

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3090	3090
2	A'	3069	3069
3	A'	1499	1499
4	A'	1452	1452
5	A'	1430	1430
6	A'	1206	1206
7	A'	1124	1124
8	A'	883	883
9	A'	766	766
10	A'	523	523
11	A'	235	235
12	A"	3129	3129
13	A"	1408	1408
14	A"	1296	1296
15	A"	1163	1163
16	A"	969	969
17	A"	370	370
18	A"	117	117

Atom	x (Å)	y (Å)	z (Å)
C1	0.738	-0.834	0.000
C2	0.357	0.629	0.000
F3	-0.388	-1.621	0.000
F4	-0.388	0.925	1.095
F5	-0.388	0.925	-1.095
H6	1.325	-1.049	-0.894
H7	1.325	-1.049	0.894
H8	1.242	1.269	0.000

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5120	1.3741	2.3578	2.3578	1.0911	1.0911	2.1625
C2	1.5120		2.3704	1.3565	1.3565	2.1344	2.1344	1.0923
F3	1.3741	2.3704		2.7715	2.7715	2.0152	2.0152	3.3182
F4	2.3578	1.3565	2.7715		2.1901	3.2845	2.6213	1.9930
F5	2.3578	1.3565	2.7715	2.1901		2.6213	3.2845	1.9930
H6	1.0911	2.1344	2.0152	3.2845	2.6213		1.7885	2.4866
H7	1.0911	2.1344	2.0152	2.6213	3.2845	1.7885		2.4866
H8	2.1625	1.0923	3.3182	1.9930	1.9930	2.4866	2.4866

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.445	C1	C2	F5	110.445
C1	C2	H8	111.251	C2	C1	F3	110.340
C2	C1	H6	109.084	C2	C1	H7	109.084
F3	C1	H6	109.122	F3	C1	H7	109.122
F4	C2	F5	107.653	F4	C2	H8	108.470
F5	C2	H8	108.470	H6	C1	H7	110.081

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

using model chemistry: CCSD(T)/Def2TZVPP

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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