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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	-376.658153
Energy at 298.15K
HF Energy	-375.807036
Nuclear repulsion energy	190.597822

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3174	3036	32.38
2	A	3137	3002	31.04
3	A	3105	2971	18.60
4	A	1506	1441	2.27
5	A	1497	1432	22.71
6	A	1436	1374	33.18
7	A	1362	1303	32.79
8	A	1280	1224	18.35
9	A	1209	1157	114.10
10	A	1177	1126	123.56
11	A	1157	1107	78.91
12	A	1136	1087	29.78
13	A	931	891	32.10
14	A	591	565	5.10
15	A	480	459	19.42
16	A	436	417	5.95
17	A	243	233	8.48
18	A	119	114	8.14

Atom	x (Å)	y (Å)	z (Å)
C1	-0.776	-0.591	-0.284
C2	0.470	0.021	0.327
F3	-1.880	0.110	0.152
F4	1.534	-0.760	-0.007
F5	0.679	1.260	-0.182
H6	-0.705	-0.531	-1.383
H7	-0.859	-1.645	0.031
H8	0.409	0.100	1.426

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5168	1.3778	2.3324	2.3567	1.1035	1.1031	2.1918
C2	1.5168		2.3582	1.3609	1.3562	2.1473	2.1513	1.1032
F3	1.3778	2.3582		3.5259	2.8255	2.0364	2.0337	2.6194
F4	2.3324	1.3609	3.5259		2.2004	2.6379	2.5508	2.0140
F5	2.3567	1.3562	2.8255	2.2004		2.5622	3.2938	2.0014
H6	1.1035	2.1473	2.0364	2.6379	2.5622		1.8068	3.0870
H7	1.1031	2.1513	2.0337	2.5508	3.2938	1.8068		2.5684
H8	2.1918	1.1032	2.6194	2.0140	2.0014	3.0870	2.5684

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

using model chemistry: CCD/cc-pVDZ

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	108.174	C1	C2	F5	110.105
C1	C2	H8	112.607	C2	C1	F3	109.019
C2	C1	H6	109.049	C2	C1	H7	109.384
F3	C1	H6	109.813	F3	C1	H7	109.623
F4	C2	F5	108.164	F4	C2	H8	109.199
F5	C2	H8	108.497	H6	C1	H7	109.934

	hartrees
Energy at 0K	-376.655613
Energy at 298.15K
HF Energy	-375.804014
Nuclear repulsion energy	193.424563

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3114	2979	67.33
2	A'	3093	2959	8.08
3	A'	1502	1437	8.07
4	A'	1477	1413	39.38
5	A'	1436	1374	27.86
6	A'	1225	1172	112.35
7	A'	1143	1093	17.67
8	A'	902	863	39.39
9	A'	772	739	51.85
10	A'	528	505	14.08
11	A'	235	225	2.22
12	A"	3158	3022	26.39
13	A"	1434	1371	45.28
14	A"	1302	1246	24.25
15	A"	1195	1143	99.83
16	A"	982	940	48.40
17	A"	371	355	0.05
18	A"	116	111	2.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.740	-0.833	0.000
C2	0.355	0.632	0.000
F3	-0.389	-1.617	0.000
F4	-0.389	0.921	1.098
F5	-0.389	0.921	-1.098
H6	1.338	-1.050	-0.903
H7	1.338	-1.050	0.903
H8	1.251	1.280	0.000

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5154	1.3747	2.3578	2.3578	1.1042	1.1042	2.1739
C2	1.5154		2.3691	1.3575	1.3575	2.1472	2.1472	1.1053
F3	1.3747	2.3691		2.7654	2.7654	2.0299	2.0299	3.3288
F4	2.3578	1.3575	2.7654		2.1957	3.2971	2.6280	2.0059
F5	2.3578	1.3575	2.7654	2.1957		2.6280	3.2971	2.0059
H6	1.1042	2.1472	2.0299	3.2971	2.6280		1.8053	2.4998
H7	1.1042	2.1472	2.0299	2.6280	3.2971	1.8053		2.4998
H8	2.1739	1.1053	3.3288	2.0059	2.0059	2.4998	2.4998

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.196	C1	C2	F5	110.196
C1	C2	H8	111.137	C2	C1	F3	110.029
C2	C1	H6	109.098	C2	C1	H7	109.098
F3	C1	H6	109.465	F3	C1	H7	109.465
F4	C2	F5	107.948	F4	C2	H8	108.641
F5	C2	H8	108.641	H6	C1	H7	109.672

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

using model chemistry: CCD/cc-pVDZ

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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