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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	-376.863683
Energy at 298.15K
HF Energy	-375.931786
Nuclear repulsion energy	193.403448

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3271	3022	19.45
2	A	3238	2992	18.58
3	A	3204	2960	15.97
4	A	1586	1465	7.35
5	A	1561	1442	14.02
6	A	1493	1379	23.05
7	A	1430	1322	18.28
8	A	1347	1245	19.96
9	A	1255	1160	106.84
10	A	1221	1128	172.30
11	A	1207	1115	90.64
12	A	1182	1093	44.95
13	A	971	898	30.74
14	A	619	572	4.69
15	A	506	468	21.24
16	A	454	420	6.21
17	A	258	238	8.85
18	A	128	119	9.16

Atom	x (Å)	y (Å)	z (Å)
C1	-0.773	-0.585	-0.277
C2	0.466	0.020	0.323
F3	-1.854	0.116	0.149
F4	1.511	-0.749	-0.008
F5	0.676	1.237	-0.181
H6	-0.713	-0.533	-1.355
H7	-0.866	-1.613	0.044
H8	0.415	0.101	1.400

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5035	1.3570	2.3051	2.3298	1.0810	1.0807	2.1668
C2	1.5035		2.3284	1.3388	1.3345	2.1249	2.1254	1.0812
F3	1.3570	2.3284		3.4776	2.7871	1.9960	1.9933	2.5910
F4	2.3051	1.3388	3.4776		2.1611	2.6093	2.5297	1.9770
F5	2.3298	1.3345	2.7871	2.1611		2.5384	3.2481	1.9646
H6	1.0810	2.1249	1.9960	2.6093	2.5384		1.7736	3.0446
H7	1.0807	2.1254	1.9933	2.5297	3.2481	1.7736		2.5336
H8	2.1668	1.0812	2.5910	1.9770	1.9646	3.0446	2.5336

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

using model chemistry: CID/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	108.247	C1	C2	F5	110.213
C1	C2	H8	112.907	C2	C1	F3	108.869
C2	C1	H6	109.519	C2	C1	H7	109.581
F3	C1	H6	109.391	F3	C1	H7	109.192
F4	C2	F5	107.877	F4	C2	H8	109.094
F5	C2	H8	108.380	H6	C1	H7	110.266

	hartrees
Energy at 0K	-376.861673
Energy at 298.15K
HF Energy	-375.929642
Nuclear repulsion energy	196.201639

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3217	2972	47.15
2	A'	3193	2950	6.66
3	A'	1579	1459	9.49
4	A'	1538	1421	24.87
5	A'	1501	1387	18.95
6	A'	1281	1184	133.01
7	A'	1198	1107	28.69
8	A'	934	863	34.11
9	A'	810	749	57.17
10	A'	554	512	14.83
11	A'	251	232	1.81
12	A"	3255	3008	14.08
13	A"	1487	1374	31.31
14	A"	1367	1263	27.59
15	A"	1239	1145	128.02
16	A"	1027	949	52.15
17	A"	389	359	0.33
18	A"	128	119	2.35

Atom	x (Å)	y (Å)	z (Å)
C1	0.729	-0.829	0.000
C2	0.350	0.625	0.000
F3	-0.382	-1.600	0.000
F4	-0.382	0.915	1.078
F5	-0.382	0.915	-1.078
H6	1.311	-1.046	-0.886
H7	1.311	-1.046	0.886
H8	1.229	1.257	0.000

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5023	1.3526	2.3319	2.3319	1.0817	1.0817	2.1458
C2	1.5023		2.3423	1.3353	1.3353	2.1206	2.1206	1.0833
F3	1.3526	2.3423		2.7361	2.7361	1.9896	1.9896	3.2809
F4	2.3319	1.3353	2.7361		2.1563	3.2505	2.5971	1.9693
F5	2.3319	1.3353	2.7361	2.1563		2.5971	3.2505	1.9693
H6	1.0817	2.1206	1.9896	3.2505	2.5971		1.7719	2.4689
H7	1.0817	2.1206	1.9896	2.5971	3.2505	1.7719		2.4689
H8	2.1458	1.0833	3.2809	1.9693	1.9693	2.4689	2.4689

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.388	C1	C2	F5	110.388
C1	C2	H8	111.142	C2	C1	F3	110.152
C2	C1	H6	109.218	C2	C1	H7	109.218
F3	C1	H6	109.133	F3	C1	H7	109.133
F4	C2	F5	107.688	F4	C2	H8	108.568
F5	C2	H8	108.568	H6	C1	H7	109.975

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

using model chemistry: CID/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)