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	hartrees
Energy at 0K	-132.725069
Energy at 298.15K	-132.728094
HF Energy	-132.725069
Nuclear repulsion energy	195.660388

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3133	3053	9.41
2	A'	1388	1352	3.64
3	A'	1252	1220	100.08
4	A'	1101	1073	179.76
5	A'	1050	1023	128.99
6	A'	804	783	67.54
7	A'	648	631	32.78
8	A'	515	502	22.01
9	A'	458	447	12.10
10	A'	329	320	0.06
11	A'	229	223	5.84
12	A"	1341	1307	2.46
13	A"	1107	1079	338.77
14	A"	1054	1027	77.11
15	A"	524	510	0.88
16	A"	371	361	2.21
17	A"	197	192	4.22
18	A"	59	58	1.56

Atom	x (Å)	y (Å)	z (Å)
C1	0.121	-0.605	0.000
C2	-0.631	0.758	0.000
F3	1.503	-0.453	0.000
F4	-0.243	-1.346	1.131
F5	-0.243	-1.346	-1.131
F6	-0.243	1.487	-1.143
F7	-0.243	1.487	1.143
H8	-1.716	0.629	0.000

	C1	C2	F3	F4	F5	F6	F7	H8
C1		1.5556	1.3905	1.4006	1.4006	2.4112	2.4112	2.2126
C2	1.5556		2.4530	2.4199	2.4199	1.4103	1.4103	1.0931
F3	1.3905	2.4530		2.2638	2.2638	2.8494	2.8494	3.3960
F4	1.4006	2.4199	2.2638		2.2622	3.6332	2.8334	2.7114
F5	1.4006	2.4199	2.2638	2.2622		2.8334	3.6332	2.7114
F6	2.4112	1.4103	2.8494	3.6332	2.8334		2.2862	2.0526
F7	2.4112	1.4103	2.8494	2.8334	3.6332	2.2862		2.0526
H8	2.2126	1.0931	3.3960	2.7114	2.7114	2.0526	2.0526

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.677	C1	C2	F7	108.677
C1	C2	H8	112.123	C2	C1	F3	112.622
C2	C1	F4	109.780	C2	C1	F5	109.780
F3	C1	F4	108.400	F3	C1	F5	108.400
F4	C1	F5	107.723	F6	C2	F7	108.291
F6	C2	H8	109.495	F7	C2	H8	109.495

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)

using model chemistry: B3LYP/CEP-121G

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	0.343
2	C	0.150
3	F	-0.107
4	F	-0.126
5	F	-0.126
6	F	-0.163
7	F	-0.163
8	H	0.192

	x	y	z	Total
	-2.134	-0.015	0.000	2.134
CHELPG
AIM
ESP

	x	y	z
x	3.552	0.156	0.000
y	0.156	3.605	0.000
z	0.000	0.000	4.037

<r²>	144.600
(<r²>)^1/2	12.025

All results from a given calculation for CF3CHF2 (pentafluoroethane)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)