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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	-376.821241
Energy at 298.15K
HF Energy	-375.808030
Nuclear repulsion energy	192.146640

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3172	2999	25.83
2	A	3131	2960	27.45
3	A	3108	2939	14.63
4	A	1536	1452	2.76
5	A	1508	1425	16.38
6	A	1460	1380	25.65
7	A	1386	1311	22.74
8	A	1299	1228	15.65
9	A	1220	1153	102.64
10	A	1190	1125	147.32
11	A	1171	1107	25.80
12	A	1149	1086	36.21
13	A	940	889	24.00
14	A	594	561	4.12
15	A	483	457	15.98
16	A	436	412	5.77
17	A	239	226	7.25
18	A	124	117	6.73

Atom	x (Å)	y (Å)	z (Å)
C1	-0.768	-0.605	-0.270
C2	0.472	0.021	0.329
F3	-1.859	0.109	0.143
F4	1.534	-0.736	-0.014
F5	0.647	1.252	-0.183
H6	-0.691	-0.571	-1.359
H7	-0.857	-1.642	0.065
H8	0.419	0.099	1.418

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5124	1.3674	2.3203	2.3371	1.0929	1.0925	2.1805
C2	1.5124		2.3394	1.3493	1.3451	2.1337	2.1445	1.0933
F3	1.3674	2.3394		3.5003	2.7738	2.0203	2.0182	2.6105
F4	2.3203	1.3493	3.5003		2.1843	2.6061	2.5582	1.9981
F5	2.3371	1.3451	2.7738	2.1843		2.5495	3.2710	1.9863
H6	1.0929	2.1337	2.0203	2.6061	2.5495		1.7895	3.0654
H7	1.0925	2.1445	2.0182	2.5582	3.2710	1.7895		2.5476
H8	2.1805	1.0933	2.6105	1.9981	1.9863	3.0654	2.5476

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

using model chemistry: CCSD/6-31G(2df,p)

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	108.215	C1	C2	F5	109.608
C1	C2	H8	112.625	C2	C1	F3	108.544
C2	C1	H6	108.904	C2	C1	H7	109.780
F3	C1	H6	109.900	F3	C1	H7	109.752
F4	C2	F5	108.323	F4	C2	H8	109.326
F5	C2	H8	108.657	H6	C1	H7	109.936

	hartrees
Energy at 0K	-376.819380
Energy at 298.15K
HF Energy	-375.805700
Nuclear repulsion energy	195.269738

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3113	2943	56.51
2	A'	3096	2927	6.02
3	A'	1533	1449	5.14
4	A'	1485	1404	27.20
5	A'	1458	1379	20.29
6	A'	1233	1165	105.63
7	A'	1155	1092	15.87
8	A'	910	860	27.77
9	A'	781	738	45.16
10	A'	530	501	12.04
11	A'	238	225	1.50
12	A"	3158	2986	20.58
13	A"	1457	1378	33.56
14	A"	1316	1244	21.36
15	A"	1207	1142	90.96
16	A"	999	944	41.08
17	A"	373	353	0.16
18	A"	120	113	1.83

Atom	x (Å)	y (Å)	z (Å)
C1	0.746	-0.827	0.000
C2	0.355	0.633	0.000
F3	-0.389	-1.585	0.000
F4	-0.389	0.902	1.089
F5	-0.389	0.902	-1.089
H6	1.335	-1.047	-0.894
H7	1.335	-1.047	0.894
H8	1.234	1.287	0.000

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5117	1.3646	2.3377	2.3377	1.0934	1.0934	2.1702
C2	1.5117		2.3399	1.3464	1.3464	2.1410	2.1410	1.0951
F3	1.3646	2.3399		2.7152	2.7152	2.0156	2.0156	3.2991
F4	2.3377	1.3464	2.7152		2.1779	3.2722	2.6101	1.9919
F5	2.3377	1.3464	2.7152	2.1779		2.6101	3.2722	1.9919
H6	1.0934	2.1410	2.0156	3.2722	2.6101		1.7883	2.5021
H7	1.0934	2.1410	2.0156	2.6101	3.2722	1.7883		2.5021
H8	2.1702	1.0951	3.2991	1.9919	1.9919	2.5021	2.5021

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.622	C1	C2	F5	109.622
C1	C2	H8	111.723	C2	C1	F3	108.771
C2	C1	H6	109.487	C2	C1	H7	109.487
F3	C1	H6	109.676	F3	C1	H7	109.676
F4	C2	F5	107.960	F4	C2	H8	108.916
F5	C2	H8	108.916	H6	C1	H7	109.725

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

using model chemistry: CCSD/6-31G(2df,p)

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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