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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	-376.591438
Energy at 298.15K
HF Energy	-375.789536
Nuclear repulsion energy	190.848150

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3221	3020	32.82
2	A	3186	2987	29.22
3	A	3152	2955	17.60
4	A	1570	1472	3.03
5	A	1530	1434	16.12
6	A	1476	1384	32.89
7	A	1397	1310	32.31
8	A	1302	1221	13.14
9	A	1220	1144	104.72
10	A	1191	1116	60.29
11	A	1177	1104	109.07
12	A	1148	1076	42.94
13	A	950	891	31.28
14	A	585	549	5.04
15	A	491	461	20.13
16	A	434	407	6.30
17	A	245	230	8.68
18	A	125	118	7.75

Atom	x (Å)	y (Å)	z (Å)
C1	-0.762	-0.609	-0.276
C2	0.467	0.021	0.333
F3	-1.872	0.102	0.145
F4	1.545	-0.743	-0.011
F5	0.648	1.267	-0.183
H6	-0.686	-0.562	-1.362
H7	-0.848	-1.645	0.049
H8	0.414	0.099	1.418

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5089	1.3837	2.3262	2.3484	1.0894	1.0893	2.1805
C2	1.5089		2.3475	1.3661	1.3607	2.1311	2.1407	1.0894
F3	1.3837	2.3475		3.5237	2.7957	2.0298	2.0268	2.6167
F4	2.3262	1.3661	3.5237		2.2086	2.6146	2.5577	2.0077
F5	2.3484	1.3607	2.7957	2.2086		2.5530	3.2817	1.9958
H6	1.0894	2.1311	2.0298	2.6146	2.5530		1.7857	3.0622
H7	1.0893	2.1407	2.0268	2.5577	3.2817	1.7857		2.5505
H8	2.1805	1.0894	2.6167	2.0077	1.9958	3.0622	2.5505

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

using model chemistry: CCD/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	107.919	C1	C2	F5	109.737
C1	C2	H8	113.118	C2	C1	F3	108.420
C2	C1	H6	109.138	C2	C1	H7	109.901
F3	C1	H6	109.752	F3	C1	H7	109.511
F4	C2	F5	108.190	F4	C2	H8	109.180
F5	C2	H8	108.585	H6	C1	H7	110.094

	hartrees
Energy at 0K	-376.588880
Energy at 298.15K
HF Energy	-375.786497
Nuclear repulsion energy	193.859820

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3160	2962	62.14
2	A'	3139	2943	9.10
3	A'	1568	1470	4.37
4	A'	1505	1411	30.91
5	A'	1480	1388	29.20
6	A'	1233	1156	102.63
7	A'	1152	1081	12.84
8	A'	921	864	37.40
9	A'	779	730	51.23
10	A'	517	485	13.45
11	A'	238	223	2.01
12	A"	3204	3004	26.09
13	A"	1472	1380	42.98
14	A"	1320	1238	18.72
15	A"	1211	1135	85.73
16	A"	1011	948	52.17
17	A"	380	357	0.11
18	A"	118	111	2.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.751	-0.824	0.000
C2	0.360	0.632	0.000
F3	-0.392	-1.599	0.000
F4	-0.392	0.908	1.102
F5	-0.392	0.908	-1.102
H6	1.338	-1.045	-0.892
H7	1.338	-1.045	0.892
H8	1.233	1.288	0.000

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5079	1.3801	2.3492	2.3492	1.0904	1.0904	2.1665
C2	1.5079		2.3544	1.3620	1.3620	2.1364	2.1364	1.0918
F3	1.3801	2.3544		2.7384	2.7384	2.0230	2.0230	3.3127
F4	2.3492	1.3620	2.7384		2.2038	3.2832	2.6168	1.9994
F5	2.3492	1.3620	2.7384	2.2038		2.6168	3.2832	1.9994
H6	1.0904	2.1364	2.0230	3.2832	2.6168		1.7840	2.4997
H7	1.0904	2.1364	2.0230	2.6168	3.2832	1.7840		2.4997
H8	2.1665	1.0918	3.3127	1.9994	1.9994	2.4997	2.4997

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.781	C1	C2	F5	109.781
C1	C2	H8	111.898	C2	C1	F3	109.143
C2	C1	H6	109.569	C2	C1	H7	109.569
F3	C1	H6	109.383	F3	C1	H7	109.383
F4	C2	F5	108.004	F4	C2	H8	108.642
F5	C2	H8	108.642	H6	C1	H7	109.778

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

using model chemistry: CCD/6-31G**

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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