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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	-377.045200
Energy at 298.15K
HF Energy	-375.957595
Nuclear repulsion energy	191.675120

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3175	3175	20.78
2	A	3145	3145	19.55
3	A	3110	3110	14.85
4	A	1524	1524	5.13
5	A	1505	1505	15.32
6	A	1442	1442	22.16
7	A	1382	1382	18.76
8	A	1301	1301	17.15
9	A	1212	1212	101.81
10	A	1179	1179	158.92
11	A	1164	1164	72.51
12	A	1142	1142	37.15
13	A	937	937	28.69
14	A	597	597	4.47
15	A	486	486	19.40
16	A	439	439	5.52
17	A	249	249	8.35
18	A	121	121	8.47

Atom	x (Å)	y (Å)	z (Å)
C1	-0.776	-0.584	-0.285
C2	0.467	0.020	0.326
F3	-1.873	0.113	0.153
F4	1.522	-0.759	-0.006
F5	0.687	1.249	-0.182
H6	-0.715	-0.520	-1.369
H7	-0.866	-1.623	0.027
H8	0.411	0.101	1.409

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5107	1.3715	2.3219	2.3481	1.0882	1.0879	2.1787
C2	1.5107		2.3479	1.3530	1.3485	2.1357	2.1359	1.0878
F3	1.3715	2.3479		3.5091	2.8203	2.0143	2.0113	2.6065
F4	2.3219	1.3530	3.5091		2.1828	2.6313	2.5393	1.9941
F5	2.3481	1.3485	2.8203	2.1828		2.5508	3.2716	1.9812
H6	1.0882	2.1357	2.0143	2.6313	2.5508		1.7856	3.0614
H7	1.0879	2.1359	2.0113	2.5393	3.2716	1.7856		2.5517
H8	2.1787	1.0878	2.6065	1.9941	1.9812	3.0614	2.5517

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

using model chemistry: CCD/Def2TZVPP

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	108.225	C1	C2	F5	110.294
C1	C2	H8	112.949	C2	C1	F3	109.007
C2	C1	H6	109.449	C2	C1	H7	109.486
F3	C1	H6	109.413	F3	C1	H7	109.189
F4	C2	F5	107.802	F4	C2	H8	109.087
F5	C2	H8	108.354	H6	C1	H7	110.275

	hartrees
Energy at 0K	-377.043183
Energy at 298.15K
HF Energy	-375.955345
Nuclear repulsion energy	194.411913

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3121	3121	47.88
2	A'	3099	3099	5.94
3	A'	1520	1520	7.98
4	A'	1480	1480	25.49
5	A'	1454	1454	20.01
6	A'	1236	1236	117.40
7	A'	1156	1156	24.51
8	A'	900	900	32.56
9	A'	781	781	50.71
10	A'	535	535	13.50
11	A'	241	241	1.86
12	A"	3159	3159	14.84
13	A"	1436	1436	30.83
14	A"	1319	1319	24.04
15	A"	1197	1197	115.26
16	A"	989	989	47.99
17	A"	376	376	0.23
18	A"	119	119	2.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.734	-0.833	0.000
C2	0.354	0.628	0.000
F3	-0.386	-1.617	0.000
F4	-0.386	0.923	1.089
F5	-0.386	0.923	-1.089
H6	1.321	-1.049	-0.892
H7	1.321	-1.049	0.892
H8	1.239	1.263	0.000

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5095	1.3671	2.3509	2.3509	1.0890	1.0890	2.1565
C2	1.5095		2.3634	1.3494	1.3494	2.1308	2.1308	1.0901
F3	1.3671	2.3634		2.7644	2.7644	2.0078	2.0078	3.3073
F4	2.3509	1.3494	2.7644		2.1787	3.2752	2.6155	1.9855
F5	2.3509	1.3494	2.7644	2.1787		2.6155	3.2752	1.9855
H6	1.0890	2.1308	2.0078	3.2752	2.6155		1.7836	2.4795
H7	1.0890	2.1308	2.0078	2.6155	3.2752	1.7836		2.4795
H8	2.1565	1.0901	3.3073	1.9855	1.9855	2.4795	2.4795

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.510	C1	C2	F5	110.510
C1	C2	H8	111.083	C2	C1	F3	110.391
C2	C1	H6	109.104	C2	C1	H7	109.104
F3	C1	H6	109.138	F3	C1	H7	109.138
F4	C2	F5	107.656	F4	C2	H8	108.490
F5	C2	H8	108.490	H6	C1	H7	109.955

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

using model chemistry: CCD/Def2TZVPP

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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