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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	-376.833738
Energy at 298.15K
HF Energy	-375.891772
Nuclear repulsion energy	190.630412

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3149	3038
2	A	3122	3012
3	A	3082	2973
4	A	1515	1461
5	A	1490	1437
6	A	1440	1389
7	A	1367	1319
8	A	1286	1241
9	A	1188	1146
10	A	1160	1119
11	A	1142	1102
12	A	1114	1074
13	A	925	893
14	A	584	563
15	A	481	464
16	A	432	417
17	A	246	237
18	A	125	121

Atom	x (Å)	y (Å)	z (Å)
C1	-0.772	-0.596	-0.284
C2	0.470	0.022	0.329
F3	-1.879	0.107	0.151
F4	1.537	-0.757	-0.008
F5	0.671	1.263	-0.182
H6	-0.703	-0.532	-1.375
H7	-0.857	-1.640	0.036
H8	0.415	0.101	1.419

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5160	1.3809	2.3309	2.3556	1.0953	1.0952	2.1896
C2	1.5160		2.3566	1.3632	1.3576	2.1411	2.1456	1.0945
F3	1.3809	2.3566		3.5265	2.8198	2.0298	2.0265	2.6208
F4	2.3309	1.3632	3.5265		2.2046	2.6336	2.5512	2.0076
F5	2.3556	1.3576	2.8198	2.2046		2.5561	3.2875	1.9950
H6	1.0953	2.1411	2.0298	2.6336	2.5561		1.8008	3.0753
H7	1.0952	2.1456	2.0265	2.5512	3.2875	1.8008		2.5608
H8	2.1896	1.0945	2.6208	2.0076	1.9950	3.0753	2.5608

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

using model chemistry: CCSD(T)/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	107.988	C1	C2	F5	109.996
C1	C2	H8	113.026	C2	C1	F3	108.787
C2	C1	H6	109.094	C2	C1	H7	109.454
F3	C1	H6	109.572	F3	C1	H7	109.319
F4	C2	F5	108.245	F4	C2	H8	109.057
F5	C2	H8	108.422	H6	C1	H7	110.587

	hartrees
Energy at 0K	-376.831118
Energy at 298.15K
HF Energy	-375.888851
Nuclear repulsion energy	193.420197

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3094	2985
2	A'	3068	2960
3	A'	1513	1460
4	A'	1466	1414
5	A'	1433	1382
6	A'	1206	1163
7	A'	1124	1084
8	A'	891	860
9	A'	767	740
10	A'	522	503
11	A'	237	229
12	A"	3130	3020
13	A"	1434	1384
14	A"	1303	1257
15	A"	1174	1132
16	A"	975	940
17	A"	374	361
18	A"	121	116

Atom	x (Å)	y (Å)	z (Å)
C1	0.743	-0.833	0.000
C2	0.356	0.633	0.000
F3	-0.389	-1.617	0.000
F4	-0.389	0.920	1.100
F5	-0.389	0.920	-1.100
H6	1.331	-1.048	-0.900
H7	1.331	-1.048	0.900
H8	1.242	1.281	0.000

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5156	1.3766	2.3586	2.3586	1.0965	1.0965	2.1713
C2	1.5156		2.3697	1.3590	1.3590	2.1411	2.1411	1.0974
F3	1.3766	2.3697		2.7655	2.7655	2.0228	2.0228	3.3246
F4	2.3586	1.3590	2.7655		2.1998	3.2908	2.6211	1.9993
F5	2.3586	1.3590	2.7655	2.1998		2.6211	3.2908	1.9993
H6	1.0965	2.1411	2.0228	3.2908	2.6211		1.7998	2.4975
H7	1.0965	2.1411	2.0228	2.6211	3.2908	1.7998		2.4975
H8	2.1713	1.0974	3.3246	1.9993	1.9993	2.4975	2.4975

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.151	C1	C2	F5	110.151
C1	C2	H8	111.389	C2	C1	F3	109.941
C2	C1	H6	109.055	C2	C1	H7	109.055
F3	C1	H6	109.232	F3	C1	H7	109.232
F4	C2	F5	108.072	F4	C2	H8	108.496
F5	C2	H8	108.496	H6	C1	H7	110.314

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

using model chemistry: CCSD(T)/6-311G**

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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