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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	-376.824168
Energy at 298.15K
HF Energy	-375.807899
Nuclear repulsion energy	192.028498

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3168	3002	26.56
2	A	3127	2963	27.79
3	A	3104	2941	15.24
4	A	1534	1454	2.84
5	A	1504	1425	15.82
6	A	1456	1380	24.84
7	A	1383	1311	22.35
8	A	1296	1228	14.56
9	A	1214	1151	100.20
10	A	1184	1122	144.59
11	A	1169	1107	28.86
12	A	1143	1083	38.06
13	A	938	888	24.36
14	A	591	560	4.04
15	A	482	456	15.85
16	A	434	411	5.71
17	A	238	226	7.22
18	A	124	117	6.65

Atom	x (Å)	y (Å)	z (Å)
C1	-0.768	-0.607	-0.269
C2	0.472	0.021	0.330
F3	-1.860	0.108	0.143
F4	1.536	-0.736	-0.014
F5	0.646	1.254	-0.183
H6	-0.690	-0.573	-1.359
H7	-0.857	-1.643	0.067
H8	0.421	0.099	1.419

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5126	1.3687	2.3212	2.3380	1.0932	1.0928	2.1817
C2	1.5126		2.3404	1.3506	1.3464	2.1342	2.1453	1.0935
F3	1.3687	2.3404		3.5026	2.7741	2.0214	2.0193	2.6132
F4	2.3212	1.3506	3.5026		2.1862	2.6060	2.5602	1.9993
F5	2.3380	1.3464	2.7741	2.1862		2.5506	3.2727	1.9875
H6	1.0932	2.1342	2.0214	2.6060	2.5506		1.7901	3.0666
H7	1.0928	2.1453	2.0193	2.5602	3.2727	1.7901		2.5487
H8	2.1817	1.0935	2.6132	1.9993	1.9875	3.0666	2.5487

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

using model chemistry: QCISD/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	108.193	C1	C2	F5	109.588
C1	C2	H8	112.688	C2	C1	F3	108.535
C2	C1	H6	108.905	C2	C1	H7	109.805
F3	C1	H6	109.883	F3	C1	H7	109.734
F4	C2	F5	108.313	F4	C2	H8	109.319
F5	C2	H8	108.650	H6	C1	H7	109.953

	hartrees
Energy at 0K	-376.822325
Energy at 298.15K
HF Energy	-375.805566
Nuclear repulsion energy	195.157920

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3109	2945	57.82
2	A'	3092	2929	6.30
3	A'	1531	1450	4.98
4	A'	1482	1404	26.18
5	A'	1455	1379	20.65
6	A'	1227	1163	104.30
7	A'	1149	1088	15.86
8	A'	907	859	27.87
9	A'	779	738	44.77
10	A'	528	500	11.80
11	A'	237	225	1.49
12	A"	3154	2988	21.19
13	A"	1453	1377	32.70
14	A"	1313	1244	20.22
15	A"	1202	1139	91.20
16	A"	996	944	42.46
17	A"	373	353	0.15
18	A"	119	113	1.80

Atom	x (Å)	y (Å)	z (Å)
C1	0.747	-0.827	0.000
C2	0.356	0.633	0.000
F3	-0.390	-1.585	0.000
F4	-0.390	0.902	1.090
F5	-0.390	0.902	-1.090
H6	1.336	-1.048	-0.895
H7	1.336	-1.048	0.895
H8	1.234	1.289	0.000

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5121	1.3659	2.3387	2.3387	1.0937	1.0937	2.1715
C2	1.5121		2.3407	1.3476	1.3476	2.1418	2.1418	1.0953
F3	1.3659	2.3407		2.7156	2.7156	2.0167	2.0167	3.3009
F4	2.3387	1.3476	2.7156		2.1797	3.2738	2.6112	1.9932
F5	2.3387	1.3476	2.7156	2.1797		2.6112	3.2738	1.9932
H6	1.0937	2.1418	2.0167	3.2738	2.6112		1.7890	2.5041
H7	1.0937	2.1418	2.0167	2.6112	3.2738	1.7890		2.5041
H8	2.1715	1.0953	3.3009	1.9932	1.9932	2.5041	2.5041

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.600	C1	C2	F5	109.600
C1	C2	H8	111.783	C2	C1	F3	108.739
C2	C1	H6	109.508	C2	C1	H7	109.508
F3	C1	H6	109.662	F3	C1	H7	109.662
F4	C2	F5	107.944	F4	C2	H8	108.915
F5	C2	H8	108.915	H6	C1	H7	109.742

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

using model chemistry: QCISD/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)