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	hartrees
Energy at 0K	-575.318238
Energy at 298.15K	-575.321462
HF Energy	-575.318238
Nuclear repulsion energy	353.231557

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3198	3057	9.34
2	A'	1450	1386	2.72
3	A'	1337	1278	122.83
4	A'	1206	1152	189.70
5	A'	1117	1067	86.14
6	A'	865	826	57.80
7	A'	689	659	34.22
8	A'	543	519	23.25
9	A'	486	464	13.57
10	A'	348	333	0.06
11	A'	237	226	5.60
12	A"	1396	1334	6.56
13	A"	1234	1179	303.98
14	A"	1150	1099	72.26
15	A"	561	536	1.46
16	A"	393	375	2.59
17	A"	200	192	3.91
18	A"	69	66	1.21

Atom	x (Å)	y (Å)	z (Å)
C1	0.119	-0.591	0.000
C2	-0.615	0.735	0.000
F3	1.477	-0.430	0.000
F4	-0.240	-1.314	1.114
F5	-0.240	-1.314	-1.114
F6	-0.240	1.447	-1.130
F7	-0.240	1.447	1.130
H8	-1.695	0.594	0.000

	C1	C2	F3	F4	F5	F6	F7	H8
C1		1.5157	1.3680	1.3755	1.3755	2.3583	2.3583	2.1665
C2	1.5157		2.3948	2.3622	2.3622	1.3879	1.3879	1.0887
F3	1.3680	2.3948		2.2294	2.2294	2.7837	2.7837	3.3332
F4	1.3755	2.3622	2.2294		2.2283	3.5583	2.7612	2.6455
F5	1.3755	2.3622	2.2294	2.2283		2.7612	3.5583	2.6455
F6	2.3583	1.3879	2.7837	3.5583	2.7612		2.2606	2.0306
F7	2.3583	1.3879	2.7837	2.7612	3.5583	2.2606		2.0306
H8	2.1665	1.0887	3.3332	2.6455	2.6455	2.0306	2.0306

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.542	C1	C2	F7	108.542
C1	C2	H8	111.527	C2	C1	F3	112.194
C2	C1	F4	109.479	C2	C1	F5	109.479
F3	C1	F4	108.706	F3	C1	F5	108.706
F4	C1	F5	108.189	F6	C2	F7	109.057
F6	C2	H8	109.564	F7	C2	H8	109.564

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)

using model chemistry: PBE1PBE/6-31G

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	0.763
2	C	0.382
3	F	-0.258
4	F	-0.269
5	F	-0.269
6	F	-0.287
7	F	-0.287
8	H	0.225

	x	y	z	Total
	-1.884	-0.076	0.000	1.885
CHELPG
AIM
ESP

	x	y	z
x	3.071	0.156	0.000
y	0.156	2.974	0.000
z	0.000	0.000	3.459

<r²>	171.987
(<r²>)^1/2	13.114

All results from a given calculation for CF3CHF2 (pentafluoroethane)

using model chemistry: PBE1PBE/6-31G

States and conformations

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)