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	hartrees
Energy at 0K	-575.504606
Energy at 298.15K	-575.507752
HF Energy	-575.504606
Nuclear repulsion energy	354.545522

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3037	3002	15.78
2	A'	1371	1356	0.67
3	A'	1248	1233	146.22
4	A'	1131	1118	186.11
5	A'	1092	1080	157.20
6	A'	827	818	46.55
7	A'	686	678	30.42
8	A'	546	540	13.56
9	A'	489	483	5.93
10	A'	341	337	0.03
11	A'	230	227	3.29
12	A"	1313	1298	6.84
13	A"	1145	1132	418.34
14	A"	1082	1070	92.40
15	A"	548	542	0.24
16	A"	389	385	0.71
17	A"	199	196	2.00
18	A"	67	66	0.83

Atom	x (Å)	y (Å)	z (Å)
C1	0.123	-0.607	0.000
C2	-0.610	0.758	0.000
F3	1.465	-0.459	0.000
F4	-0.238	-1.317	1.101
F5	-0.238	-1.317	-1.101
F6	-0.238	1.461	-1.113
F7	-0.238	1.461	1.113
H8	-1.705	0.623	0.000

	C1	C2	F3	F4	F5	F6	F7	H8
C1		1.5494	1.3503	1.3584	1.3584	2.3768	2.3768	2.2038
C2	1.5494		2.4051	2.3781	2.3781	1.3686	1.3686	1.1037
F3	1.3503	2.4051		2.2016	2.2016	2.7973	2.7973	3.3497
F4	1.3584	2.3781	2.2016		2.2016	3.5528	2.7784	2.6703
F5	1.3584	2.3781	2.2016	2.2016		2.7784	3.5528	2.6703
F6	2.3768	1.3686	2.7973	3.5528	2.7784		2.2270	2.0239
F7	2.3768	1.3686	2.7973	2.7784	3.5528	2.2270		2.0239
H8	2.2038	1.1037	3.3497	2.6703	2.6703	2.0239	2.0239

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.923	C1	C2	F7	108.923
C1	C2	H8	111.215	C2	C1	F3	111.895
C2	C1	F4	109.564	C2	C1	F5	109.564
F3	C1	F4	108.741	F3	C1	F5	108.741
F4	C1	F5	108.260	F6	C2	F7	108.896
F6	C2	H8	109.424	F7	C2	H8	109.424

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)

using model chemistry: PBEPBEultrafine/6-31+G**

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	0.713
2	C	0.364
3	F	-0.250
4	F	-0.253
5	F	-0.253
6	F	-0.248
7	F	-0.248
8	H	0.176

	x	y	z	Total
	-1.552	-0.061	0.000	1.553
CHELPG
AIM
ESP

	x	y	z
x	4.548	0.036	0.000
y	0.036	4.720	0.000
z	0.000	0.000	4.853

<r²>	171.910
(<r²>)^1/2	13.111

All results from a given calculation for CF3CHF2 (pentafluoroethane)

using model chemistry: PBEPBEultrafine/6-31+G**

States and conformations

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)