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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	-376.867110
Energy at 298.15K
HF Energy	-375.931769
Nuclear repulsion energy	193.344424

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3268	3013	19.82
2	A	3236	2983	18.53
3	A	3201	2951	16.16
4	A	1585	1461	7.38
5	A	1559	1437	13.82
6	A	1491	1374	22.63
7	A	1429	1317	18.09
8	A	1346	1240	19.52
9	A	1253	1155	105.43
10	A	1218	1122	158.23
11	A	1205	1111	104.62
12	A	1179	1087	46.60
13	A	970	894	31.10
14	A	618	570	4.66
15	A	506	466	21.17
16	A	454	418	6.19
17	A	257	237	8.84
18	A	128	118	9.13

Atom	x (Å)	y (Å)	z (Å)
C1	-0.772	-0.585	-0.277
C2	0.466	0.020	0.324
F3	-1.854	0.116	0.149
F4	1.512	-0.749	-0.009
F5	0.676	1.238	-0.181
H6	-0.713	-0.534	-1.355
H7	-0.866	-1.613	0.044
H8	0.415	0.101	1.401

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5035	1.3577	2.3055	2.3302	1.0811	1.0808	2.1673
C2	1.5035		2.3288	1.3395	1.3351	2.1251	2.1257	1.0813
F3	1.3577	2.3288		3.4787	2.7872	1.9966	1.9939	2.5921
F4	2.3055	1.3395	3.4787		2.1621	2.6094	2.5306	1.9776
F5	2.3302	1.3351	2.7872	2.1621		2.5389	3.2489	1.9652
H6	1.0811	2.1251	1.9966	2.6094	2.5389		1.7740	3.0452
H7	1.0808	2.1257	1.9939	2.5306	3.2489	1.7740		2.5340
H8	2.1673	1.0813	2.5921	1.9776	1.9652	3.0452	2.5340

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

using model chemistry: CISD/6-311+G(3df,2p)

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	108.234	C1	C2	F5	110.205
C1	C2	H8	112.941	C2	C1	F3	108.856
C2	C1	H6	109.526	C2	C1	H7	109.595
F3	C1	H6	109.381	F3	C1	H7	109.177
F4	C2	F5	107.874	F4	C2	H8	109.086
F5	C2	H8	108.376	H6	C1	H7	110.283

	hartrees
Energy at 0K	-376.865096
Energy at 298.15K
HF Energy	-375.929625
Nuclear repulsion energy	196.143791

Atom	x (Å)	y (Å)	z (Å)
C1	0.729	-0.829	0.000
C2	0.350	0.625	0.000
F3	-0.383	-1.600	0.000
F4	-0.383	0.915	1.079
F5	-0.383	0.915	-1.079
H6	1.311	-1.046	-0.886
H7	1.311	-1.046	0.886
H8	1.229	1.258	0.000

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5024	1.3532	2.3324	2.3324	1.0819	1.0819	2.1463
C2	1.5024		2.3427	1.3360	1.3360	2.1209	2.1209	1.0834
F3	1.3532	2.3427		2.7364	2.7364	1.9902	1.9902	3.2817
F4	2.3324	1.3360	2.7364		2.1573	3.2513	2.5976	1.9698
F5	2.3324	1.3360	2.7364	2.1573		2.5976	3.2513	1.9698
H6	1.0819	2.1209	1.9902	3.2513	2.5976		1.7723	2.4697
H7	1.0819	2.1209	1.9902	2.5976	3.2513	1.7723		2.4697
H8	2.1463	1.0834	3.2817	1.9698	1.9698	2.4697	2.4697

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.382	C1	C2	F5	110.382
C1	C2	H8	111.171	C2	C1	F3	110.140
C2	C1	H6	109.228	C2	C1	H7	109.228
F3	C1	H6	109.122	F3	C1	H7	109.122
F4	C2	F5	107.684	F4	C2	H8	108.563
F5	C2	H8	108.563	H6	C1	H7	109.989

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

using model chemistry: CISD/6-311+G(3df,2p)

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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