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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	-376.601503
Energy at 298.15K
HF Energy	-375.789094
Nuclear repulsion energy	190.558883

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3209	3021	35.50
2	A	3176	2990	28.84
3	A	3140	2956	19.09
4	A	1565	1474	3.01
5	A	1520	1431	15.45
6	A	1466	1380	30.53
7	A	1390	1308	31.08
8	A	1295	1219	10.96
9	A	1207	1136	96.40
10	A	1183	1113	21.96
11	A	1163	1095	154.51
12	A	1129	1063	45.70
13	A	944	889	33.01
14	A	579	546	4.86
15	A	488	460	19.71
16	A	430	405	6.17
17	A	243	229	8.61
18	A	126	118	7.55

Atom	x (Å)	y (Å)	z (Å)
C1	-0.760	-0.612	-0.275
C2	0.467	0.022	0.334
F3	-1.874	0.100	0.144
F4	1.549	-0.742	-0.013
F5	0.644	1.271	-0.183
H6	-0.682	-0.568	-1.361
H7	-0.846	-1.648	0.053
H8	0.417	0.099	1.420

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5093	1.3872	2.3279	2.3504	1.0900	1.0900	2.1831
C2	1.5093		2.3500	1.3696	1.3638	2.1316	2.1421	1.0899
F3	1.3872	2.3500		3.5291	2.7959	2.0332	2.0301	2.6226
F4	2.3279	1.3696	3.5291		2.2141	2.6133	2.5615	2.0110
F5	2.3504	1.3638	2.7959	2.2141		2.5551	3.2853	1.9988
H6	1.0900	2.1316	2.0332	2.6133	2.5551		1.7873	3.0646
H7	1.0900	2.1421	2.0301	2.5615	3.2853	1.7873		2.5524
H8	2.1831	1.0899	2.6226	2.0110	1.9988	3.0646	2.5524

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	107.820	C1	C2	F5	109.682
C1	C2	H8	113.272	C2	C1	F3	108.374
C2	C1	H6	109.114	C2	C1	H7	109.946
F3	C1	H6	109.746	F3	C1	H7	109.489
F4	C2	F5	108.193	F4	C2	H8	109.171
F5	C2	H8	108.585	H6	C1	H7	110.144

	hartrees
Energy at 0K	-376.598932
Energy at 298.15K
HF Energy	-375.786056
Nuclear repulsion energy	193.572693

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3148	2964	64.44
2	A'	3126	2943	10.12
3	A'	1563	1471	3.94
4	A'	1496	1408	29.22
5	A'	1472	1386	29.77
6	A'	1220	1149	99.70
7	A'	1136	1069	13.05
8	A'	915	861	38.45
9	A'	773	728	50.47
10	A'	512	482	12.86
11	A'	237	223	1.97
12	A"	3190	3003	27.81
13	A"	1461	1375	40.77
14	A"	1311	1234	16.19
15	A"	1196	1126	85.59
16	A"	1004	945	57.92
17	A"	378	356	0.09
18	A"	117	110	2.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.753	-0.824	0.000
C2	0.361	0.633	0.000
F3	-0.393	-1.600	0.000
F4	-0.393	0.908	1.105
F5	-0.393	0.908	-1.105
H6	1.340	-1.045	-0.893
H7	1.340	-1.045	0.893
H8	1.233	1.291	0.000

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5085	1.3835	2.3516	2.3516	1.0911	1.0911	2.1689
C2	1.5085		2.3567	1.3652	1.3652	2.1377	2.1377	1.0924
F3	1.3835	2.3567		2.7401	2.7401	2.0262	2.0262	3.3168
F4	2.3516	1.3652	2.7401		2.2090	3.2868	2.6189	2.0026
F5	2.3516	1.3652	2.7401	2.2090		2.6189	3.2868	2.0026
H6	1.0911	2.1377	2.0262	3.2868	2.6189		1.7855	2.5032
H7	1.0911	2.1377	2.0262	2.6189	3.2868	1.7855		2.5032
H8	2.1689	1.0924	3.3168	2.0026	2.0026	2.5032	2.5032

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.732	C1	C2	F5	109.732
C1	C2	H8	112.011	C2	C1	F3	109.082
C2	C1	H6	109.593	C2	C1	H7	109.593
F3	C1	H6	109.371	F3	C1	H7	109.371
F4	C2	F5	108.003	F4	C2	H8	108.634
F5	C2	H8	108.634	H6	C1	H7	109.815

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)