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	hartrees
Energy at 0K	-576.032784
Energy at 298.15K	-576.036037
HF Energy	-576.032784
Nuclear repulsion energy	359.473749

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3076	2968	29.03
2	A'	1435	1385	0.38
3	A'	1307	1261	145.44
4	A'	1197	1155	179.47
5	A'	1147	1106	108.42
6	A'	865	835	39.29
7	A'	715	690	30.45
8	A'	568	548	13.27
9	A'	510	492	6.27
10	A'	351	339	0.04
11	A'	225	217	3.22
12	A"	1386	1338	11.39
13	A"	1224	1181	344.21
14	A"	1153	1112	73.24
15	A"	574	554	0.50
16	A"	404	390	0.82
17	A"	189	182	1.88
18	A"	59	57	0.65

Atom	x (Å)	y (Å)	z (Å)
C1	0.118	-0.603	0.000
C2	-0.608	0.752	0.000
F3	1.440	-0.439	0.000
F4	-0.231	-1.302	1.086
F5	-0.231	-1.302	-1.086
F6	-0.231	1.438	-1.099
F7	-0.231	1.438	1.099
H8	-1.695	0.618	0.000

	C1	C2	F3	F4	F5	F6	F7	H8
C1		1.5372	1.3322	1.3382	1.3382	2.3439	2.3439	2.1855
C2	1.5372		2.3688	2.3542	2.3542	1.3491	1.3491	1.0952
F3	1.3322	2.3688		2.1722	2.1722	2.7423	2.7423	3.3080
F4	1.3382	2.3542	2.1722		2.1725	3.5048	2.7401	2.6475
F5	1.3382	2.3542	2.1722	2.1725		2.7401	3.5048	2.6475
F6	2.3439	1.3491	2.7423	3.5048	2.7401		2.1980	2.0057
F7	2.3439	1.3491	2.7423	2.7401	3.5048	2.1980		2.0057
H8	2.1855	1.0952	3.3080	2.6475	2.6475	2.0057	2.0057

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.429	C1	C2	F7	108.429
C1	C2	H8	111.139	C2	C1	F3	111.086
C2	C1	F4	109.726	C2	C1	F5	109.726
F3	C1	F4	108.864	F3	C1	F5	108.864
F4	C1	F5	108.525	F6	C2	F7	109.102
F6	C2	H8	109.848	F7	C2	H8	109.848

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	0.291
2	C	0.055
3	F	-0.085
4	F	-0.090
5	F	-0.090
6	F	-0.109
7	F	-0.109
8	H	0.137

	x	y	z	Total
	-1.322	-0.051	0.000	1.322
CHELPG
AIM
ESP

	x	y	z
x	4.009	-0.027	0.000
y	-0.027	4.105	0.000
z	0.000	0.000	4.112

<r²>	166.483
(<r²>)^1/2	12.903

All results from a given calculation for CF3CHF2 (pentafluoroethane)

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)