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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	-376.785307
Energy at 298.15K
HF Energy	-375.886670
Nuclear repulsion energy	191.030065

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3159	3012	35.44
2	A	3136	2990	21.21
3	A	3092	2948	17.98
4	A	1538	1466	3.76
5	A	1509	1439	18.16
6	A	1455	1388	28.06
7	A	1380	1316	24.04
8	A	1299	1238	12.80
9	A	1203	1147	104.56
10	A	1175	1120	39.49
11	A	1159	1105	167.76
12	A	1128	1076	53.67
13	A	937	893	35.35
14	A	592	564	5.08
15	A	490	467	21.64
16	A	439	418	5.74
17	A	251	239	9.28
18	A	126	120	8.99

Atom	x (Å)	y (Å)	z (Å)
C1	-0.771	-0.594	-0.282
C2	0.469	0.021	0.328
F3	-1.875	0.108	0.151
F4	1.533	-0.756	-0.008
F5	0.672	1.259	-0.182
H6	-0.706	-0.530	-1.373
H7	-0.863	-1.637	0.036
H8	0.418	0.103	1.418

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5120	1.3782	2.3255	2.3505	1.0945	1.0943	2.1882
C2	1.5120		2.3523	1.3598	1.3543	2.1392	2.1460	1.0940
F3	1.3782	2.3523		3.5196	2.8154	2.0237	2.0208	2.6207
F4	2.3255	1.3598	3.5196		2.1977	2.6315	2.5524	2.0029
F5	2.3505	1.3543	2.8154	2.1977		2.5534	3.2846	1.9902
H6	1.0945	2.1392	2.0237	2.6315	2.5534		1.7978	3.0744
H7	1.0943	2.1460	2.0208	2.5524	3.2846	1.7978		2.5643
H8	2.1882	1.0940	2.6207	2.0029	1.9902	3.0744	2.5643

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

using model chemistry: CCSD/6-311G*

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	108.036	C1	C2	F5	110.064
C1	C2	H8	113.240	C2	C1	F3	108.872
C2	C1	H6	109.267	C2	C1	H7	109.813
F3	C1	H6	109.323	F3	C1	H7	109.097
F4	C2	F5	108.142	F4	C2	H8	108.944
F5	C2	H8	108.294	H6	C1	H7	110.443

	hartrees
Energy at 0K	-376.782607
Energy at 298.15K
HF Energy	-375.883792
Nuclear repulsion energy	193.838920

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3109	2965	57.20
2	A'	3081	2938	11.52
3	A'	1537	1466	7.58
4	A'	1482	1413	28.78
5	A'	1455	1387	24.95
6	A'	1221	1165	117.46
7	A'	1139	1086	19.49
8	A'	902	860	38.49
9	A'	778	742	56.06
10	A'	529	505	14.15
11	A'	241	230	2.24
12	A"	3142	2996	23.17
13	A"	1450	1383	36.46
14	A"	1313	1252	19.49
15	A"	1191	1135	105.55
16	A"	990	944	59.99
17	A"	381	363	0.11
18	A"	121	115	2.33

Atom	x (Å)	y (Å)	z (Å)
C1	0.741	-0.830	0.000
C2	0.355	0.631	0.000
F3	-0.388	-1.614	0.000
F4	-0.388	0.919	1.097
F5	-0.388	0.919	-1.097
H6	1.327	-1.052	-0.898
H7	1.327	-1.052	0.898
H8	1.237	1.283	0.000

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5113	1.3741	2.3533	2.3533	1.0954	1.0954	2.1709
C2	1.5113		2.3647	1.3555	1.3555	2.1412	2.1412	1.0966
F3	1.3741	2.3647		2.7606	2.7606	2.0159	2.0159	3.3215
F4	2.3533	1.3555	2.7606		2.1930	3.2875	2.6207	1.9933
F5	2.3533	1.3555	2.7606	2.1930		2.6207	3.2875	1.9933
H6	1.0954	2.1412	2.0159	3.2875	2.6207		1.7965	2.5038
H7	1.0954	2.1412	2.0159	2.6207	3.2875	1.7965		2.5038
H8	2.1709	1.0966	3.3215	1.9933	1.9933	2.5038	2.5038

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.223	C1	C2	F5	110.223
C1	C2	H8	111.710	C2	C1	F3	109.989
C2	C1	H6	109.416	C2	C1	H7	109.416
F3	C1	H6	108.918	F3	C1	H7	108.918
F4	C2	F5	107.980	F4	C2	H8	108.298
F5	C2	H8	108.298	H6	C1	H7	110.171

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

using model chemistry: CCSD/6-311G*

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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