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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	-376.462715
Energy at 298.15K
HF Energy	-375.785278
Nuclear repulsion energy	191.881513

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3278	3035	37.25
2	A	3255	3014	21.30
3	A	3211	2972	16.49
4	A	1607	1488	4.33
5	A	1569	1453	17.23
6	A	1511	1399	33.95
7	A	1432	1326	30.55
8	A	1334	1235	15.39
9	A	1251	1158	109.45
10	A	1220	1130	66.87
11	A	1207	1117	133.62
12	A	1175	1087	49.48
13	A	976	903	34.08
14	A	601	557	5.29
15	A	505	467	21.65
16	A	446	413	6.74
17	A	252	234	9.50
18	A	129	119	8.58

Atom	x (Å)	y (Å)	z (Å)
C1	-0.760	-0.604	-0.276
C2	0.465	0.021	0.331
F3	-1.861	0.104	0.146
F4	1.535	-0.741	-0.011
F5	0.649	1.258	-0.183
H6	-0.689	-0.554	-1.360
H7	-0.852	-1.637	0.046
H8	0.415	0.101	1.412

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5031	1.3755	2.3146	2.3367	1.0867	1.0866	2.1746
C2	1.5031		2.3347	1.3575	1.3519	2.1260	2.1362	1.0855
F3	1.3755	2.3347		3.5034	2.7822	2.0188	2.0155	2.6047
F4	2.3146	1.3575	3.5034		2.1931	2.6079	2.5500	1.9967
F5	2.3367	1.3519	2.7822	2.1931		2.5415	3.2689	1.9846
H6	1.0867	2.1260	2.0188	2.6079	2.5415		1.7821	3.0548
H7	1.0866	2.1362	2.0155	2.5500	3.2689	1.7821		2.5476
H8	2.1746	1.0855	2.6047	1.9967	1.9846	3.0548	2.5476

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

using model chemistry: CISD/6-31G*

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	107.915	C1	C2	F5	109.745
C1	C2	H8	113.309	C2	C1	F3	108.315
C2	C1	H6	109.297	C2	C1	H7	110.114
F3	C1	H6	109.592	F3	C1	H7	109.329
F4	C2	F5	108.085	F4	C2	H8	109.133
F5	C2	H8	108.530	H6	C1	H7	110.164

	hartrees
Energy at 0K	-376.459964
Energy at 298.15K
HF Energy	-375.782241
Nuclear repulsion energy	194.956246

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3229	2989	57.48
2	A'	3199	2961	10.53
3	A'	1605	1486	5.70
4	A'	1544	1430	34.59
5	A'	1517	1404	26.74
6	A'	1267	1173	118.17
7	A'	1182	1094	16.47
8	A'	946	876	40.51
9	A'	800	741	56.38
10	A'	532	492	14.52
11	A'	245	227	2.07
12	A"	3260	3018	25.23
13	A"	1508	1396	44.92
14	A"	1352	1252	21.27
15	A"	1240	1148	96.27
16	A"	1038	961	57.03
17	A"	390	361	0.15
18	A"	122	113	2.38

Atom	x (Å)	y (Å)	z (Å)
C1	0.747	-0.821	0.000
C2	0.358	0.630	0.000
F3	-0.390	-1.589	0.000
F4	-0.390	0.903	1.094
F5	-0.390	0.903	-1.094
H6	1.330	-1.045	-0.890
H7	1.330	-1.045	0.890
H8	1.226	1.287	0.000

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5021	1.3717	2.3371	2.3371	1.0877	1.0877	2.1615
C2	1.5021		2.3417	1.3531	1.3531	2.1315	2.1315	1.0878
F3	1.3717	2.3417		2.7220	2.7220	2.0114	2.0114	3.2984
F4	2.3371	1.3531	2.7220		2.1880	3.2698	2.6069	1.9880
F5	2.3371	1.3531	2.7220	2.1880		2.6069	3.2698	1.9880
H6	1.0877	2.1315	2.0114	3.2698	2.6069		1.7806	2.4984
H7	1.0877	2.1315	2.0114	2.6069	3.2698	1.7806		2.4984
H8	2.1615	1.0878	3.2984	1.9880	1.9880	2.4984	2.4984

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.767	C1	C2	F5	109.767
C1	C2	H8	112.152	C2	C1	F3	109.059
C2	C1	H6	109.745	C2	C1	H7	109.745
F3	C1	H6	109.196	F3	C1	H7	109.196
F4	C2	F5	107.897	F4	C2	H8	108.577
F5	C2	H8	108.577	H6	C1	H7	109.881

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

using model chemistry: CISD/6-31G*

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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