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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	-376.576899
Energy at 298.15K
HF Energy	-375.783383
Nuclear repulsion energy	190.399710

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3170	3019	35.08
2	A	3144	2994	23.90
3	A	3105	2957	16.83
4	A	1558	1484	3.45
5	A	1511	1439	16.10
6	A	1460	1390	29.44
7	A	1382	1316	26.43
8	A	1287	1226	11.70
9	A	1204	1146	94.21
10	A	1180	1124	21.83
11	A	1160	1104	160.12
12	A	1125	1071	44.84
13	A	944	899	32.74
14	A	579	551	4.75
15	A	489	466	20.10
16	A	430	409	6.27
17	A	243	232	8.95
18	A	126	120	7.89

Atom	x (Å)	y (Å)	z (Å)
C1	-0.759	-0.613	-0.277
C2	0.466	0.022	0.335
F3	-1.874	0.099	0.145
F4	1.551	-0.741	-0.012
F5	0.641	1.272	-0.184
H6	-0.682	-0.564	-1.368
H7	-0.848	-1.655	0.050
H8	0.418	0.101	1.425

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5093	1.3891	2.3285	2.3502	1.0954	1.0954	2.1889
C2	1.5093		2.3491	1.3708	1.3648	2.1359	2.1493	1.0945
F3	1.3891	2.3491		3.5302	2.7946	2.0376	2.0347	2.6248
F4	2.3285	1.3708	3.5302		2.2158	2.6186	2.5679	2.0152
F5	2.3502	1.3648	2.7946	2.2158		2.5545	3.2924	2.0025
H6	1.0954	2.1359	2.0376	2.6186	2.5545		1.7969	3.0751
H7	1.0954	2.1493	2.0347	2.5679	3.2924	1.7969		2.5647
H8	2.1889	1.0945	2.6248	2.0152	2.0025	3.0751	2.5647

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

using model chemistry: QCISD/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	107.799	C1	C2	F5	109.611
C1	C2	H8	113.462	C2	C1	F3	108.220
C2	C1	H6	109.142	C2	C1	H7	110.201
F3	C1	H6	109.631	F3	C1	H7	109.399
F4	C2	F5	108.185	F4	C2	H8	109.136
F5	C2	H8	108.525	H6	C1	H7	110.216

	hartrees
Energy at 0K	-376.574278
Energy at 298.15K
HF Energy	-375.780333
Nuclear repulsion energy	193.441883

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3115	2967	58.90
2	A'	3092	2945	9.76
3	A'	1556	1482	4.50
4	A'	1486	1416	30.49
5	A'	1466	1396	23.93
6	A'	1217	1159	100.52
7	A'	1132	1078	13.48
8	A'	915	872	38.07
9	A'	773	736	51.41
10	A'	511	486	13.05
11	A'	237	226	1.88
12	A"	3151	3001	25.20
13	A"	1456	1387	39.52
14	A"	1303	1241	17.32
15	A"	1193	1136	86.07
16	A"	1002	954	57.03
17	A"	378	360	0.14
18	A"	117	111	2.16

Atom	x (Å)	y (Å)	z (Å)
C1	0.755	-0.823	0.000
C2	0.362	0.634	0.000
F3	-0.393	-1.598	0.000
F4	-0.393	0.907	1.105
F5	-0.393	0.907	-1.105
H6	1.342	-1.049	-0.898
H7	1.342	-1.049	0.898
H8	1.234	1.300	0.000

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5088	1.3853	2.3521	2.3521	1.0965	1.0965	2.1767
C2	1.5088		2.3560	1.3662	1.3662	2.1445	2.1445	1.0972
F3	1.3853	2.3560		2.7376	2.7376	2.0299	2.0299	3.3237
F4	2.3521	1.3662	2.7376		2.2098	3.2940	2.6234	2.0058
F5	2.3521	1.3662	2.7376	2.2098		2.6234	3.2940	2.0058
H6	1.0965	2.1445	2.0299	3.2940	2.6234		1.7955	2.5175
H7	1.0965	2.1445	2.0299	2.6234	3.2940	1.7955		2.5175
H8	2.1767	1.0972	3.3237	2.0058	2.0058	2.5175	2.5175

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.695	C1	C2	F5	109.695
C1	C2	H8	112.325	C2	C1	F3	108.920
C2	C1	H6	109.791	C2	C1	H7	109.791
F3	C1	H6	109.197	F3	C1	H7	109.197
F4	C2	F5	107.948	F4	C2	H8	108.534
F5	C2	H8	108.534	H6	C1	H7	109.921

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

using model chemistry: QCISD/6-31G*

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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