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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	-377.088694
Energy at 298.15K
HF Energy	-375.956645
Nuclear repulsion energy	190.897298

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3146	3146
2	A	3114	3114
3	A	3081	3081
4	A	1503	1503
5	A	1474	1474
6	A	1415	1415
7	A	1357	1357
8	A	1279	1279
9	A	1181	1181
10	A	1147	1147
11	A	1134	1134
12	A	1106	1106
13	A	918	918
14	A	583	583
15	A	477	477
16	A	429	429
17	A	242	242
18	A	119	119

Atom	x (Å)	y (Å)	z (Å)
C1	-0.774	-0.592	-0.282
C2	0.467	0.020	0.329
F3	-1.879	0.111	0.150
F4	1.532	-0.758	-0.008
F5	0.680	1.258	-0.182
H6	-0.709	-0.532	-1.369
H7	-0.863	-1.631	0.037
H8	0.417	0.102	1.415

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5132	1.3796	2.3279	2.3550	1.0902	1.0902	2.1865
C2	1.5132		2.3551	1.3613	1.3562	2.1385	2.1406	1.0898
F3	1.3796	2.3551		3.5237	2.8237	2.0223	2.0197	2.6214
F4	2.3279	1.3613	3.5237		2.1959	2.6315	2.5496	2.0023
F5	2.3550	1.3562	2.8237	2.1959		2.5575	3.2824	1.9891
H6	1.0902	2.1385	2.0223	2.6315	2.5575		1.7909	3.0691
H7	1.0902	2.1406	2.0197	2.5496	3.2824	1.7909		2.5576
H8	2.1865	1.0898	2.6214	2.0023	1.9891	3.0691	2.5576

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

using model chemistry: QCISD(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	108.046	C1	C2	F5	110.197
C1	C2	H8	113.270	C2	C1	F3	108.915
C2	C1	H6	109.377	C2	C1	H7	109.542
F3	C1	H6	109.375	F3	C1	H7	109.162
F4	C2	F5	107.815	F4	C2	H8	109.046
F5	C2	H8	108.325	H6	C1	H7	110.445

	hartrees
Energy at 0K	-377.086618
Energy at 298.15K
HF Energy	-375.954402
Nuclear repulsion energy	193.620822

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3088	3088
2	A'	3068	3068
3	A'	1499	1499
4	A'	1451	1451
5	A'	1429	1429
6	A'	1204	1204
7	A'	1121	1121
8	A'	882	882
9	A'	765	765
10	A'	522	522
11	A'	235	235
12	A"	3128	3128
13	A"	1406	1406
14	A"	1295	1295
15	A"	1161	1161
16	A"	968	968
17	A"	370	370
18	A"	117	117

Atom	x (Å)	y (Å)	z (Å)
C1	0.739	-0.834	0.000
C2	0.357	0.629	0.000
F3	-0.388	-1.622	0.000
F4	-0.388	0.925	1.096
F5	-0.388	0.925	-1.096
H6	1.326	-1.049	-0.894
H7	1.326	-1.049	0.894
H8	1.242	1.270	0.000

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5123	1.3747	2.3585	2.3585	1.0912	1.0912	2.1630
C2	1.5123		2.3711	1.3572	1.3572	2.1347	2.1347	1.0924
F3	1.3747	2.3711		2.7724	2.7724	2.0157	2.0157	3.3191
F4	2.3585	1.3572	2.7724		2.1910	3.2854	2.6219	1.9936
F5	2.3585	1.3572	2.7724	2.1910		2.6219	3.2854	1.9936
H6	1.0912	2.1347	2.0157	3.2854	2.6219		1.7889	2.4872
H7	1.0912	2.1347	2.0157	2.6219	3.2854	1.7889		2.4872
H8	2.1630	1.0924	3.3191	1.9936	1.9936	2.4872	2.4872

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.444	C1	C2	F5	110.444
C1	C2	H8	111.264	C2	C1	F3	110.341
C2	C1	H6	109.085	C2	C1	H7	109.085
F3	C1	H6	109.111	F3	C1	H7	109.111
F4	C2	F5	107.646	F4	C2	H8	108.468
F5	C2	H8	108.468	H6	C1	H7	110.098

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

using model chemistry: QCISD(T)/Def2TZVPP

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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