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	hartrees
Energy at 0K	-575.633845
Energy at 298.15K	-575.637024
HF Energy	-575.633845
Nuclear repulsion energy	355.854677

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3013	2985	26.08
2	A'	1375	1363	0.57
3	A'	1253	1242	154.48
4	A'	1137	1127	202.19
5	A'	1097	1087	141.61
6	A'	831	823	47.96
7	A'	693	687	30.83
8	A'	554	549	12.43
9	A'	498	493	5.88
10	A'	346	343	0.03
11	A'	230	228	3.61
12	A"	1329	1317	9.02
13	A"	1154	1143	398.14
14	A"	1088	1078	91.29
15	A"	555	550	0.25
16	A"	395	392	0.71
17	A"	197	196	2.39
18	A"	56	56	0.72

Atom	x (Å)	y (Å)	z (Å)
C1	0.122	-0.605	0.000
C2	-0.607	0.755	0.000
F3	1.459	-0.456	0.000
F4	-0.237	-1.311	1.097
F5	-0.237	-1.311	-1.097
F6	-0.237	1.455	-1.110
F7	-0.237	1.455	1.110
H8	-1.700	0.613	0.000

	C1	C2	F3	F4	F5	F6	F7	H8
C1		1.5430	1.3460	1.3533	1.3533	2.3678	2.3678	2.1916
C2	1.5430		2.3945	2.3689	2.3689	1.3637	1.3637	1.1025
F3	1.3460	2.3945		2.1940	2.1940	2.7858	2.7858	3.3352
F4	1.3533	2.3689	2.1940		2.1946	3.5395	2.7667	2.6551
F5	1.3533	2.3689	2.1940	2.1946		2.7667	3.5395	2.6551
F6	2.3678	1.3637	2.7858	3.5395	2.7667		2.2206	2.0204
F7	2.3678	1.3637	2.7858	2.7667	3.5395	2.2206		2.0204
H8	2.1916	1.1025	3.3352	2.6551	2.6551	2.0204	2.0204

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.942	C1	C2	F7	108.942
C1	C2	H8	110.771	C2	C1	F3	111.777
C2	C1	F4	109.578	C2	C1	F5	109.578
F3	C1	F4	108.741	F3	C1	F5	108.741
F4	C1	F5	108.356	F6	C2	F7	109.020
F6	C2	H8	109.568	F7	C2	H8	109.568

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)

using model chemistry: PBEPBE/6-311G**

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	0.477
2	C	0.252
3	F	-0.156
4	F	-0.167
5	F	-0.167
6	F	-0.184
7	F	-0.184
8	H	0.128

	x	y	z	Total
	-1.388	-0.067	0.000	1.390
CHELPG
AIM
ESP

	x	y	z
x	3.624	0.037	0.000
y	0.037	3.620	0.000
z	0.000	0.000	3.805

<r²>	170.182
(<r²>)^1/2	13.045

All results from a given calculation for CF3CHF2 (pentafluoroethane)

using model chemistry: PBEPBE/6-311G**

States and conformations

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)