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	hartrees
Energy at 0K	-575.304503
Energy at 298.15K	-575.307690
HF Energy	-575.038252
Nuclear repulsion energy	350.805375

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3209	3209	8.64
2	A'	1448	1448	2.36
3	A'	1324	1324	105.22
4	A'	1183	1183	189.44
5	A'	1090	1090	87.63
6	A'	851	851	65.30
7	A'	675	675	32.19
8	A'	533	533	23.08
9	A'	478	478	13.78
10	A'	345	345	0.07
11	A'	239	239	5.82
12	A"	1401	1401	6.29
13	A"	1203	1203	281.04
14	A"	1119	1119	79.29
15	A"	552	552	1.45
16	A"	388	388	2.69
17	A"	204	204	4.18
18	A"	71	71	1.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.119	-0.592	0.000
C2	-0.621	0.735	0.000
F3	1.488	-0.427	0.000
F4	-0.241	-1.322	1.123
F5	-0.241	-1.322	-1.123
F6	-0.241	1.455	-1.140
F7	-0.241	1.455	1.140
H8	-1.699	0.599	0.000

	C1	C2	F3	F4	F5	F6	F7	H8
C1		1.5196	1.3789	1.3871	1.3871	2.3705	2.3705	2.1734
C2	1.5196		2.4077	2.3750	2.3750	1.4008	1.4008	1.0868
F3	1.3789	2.4077		2.2476	2.2476	2.7982	2.7982	3.3479
F4	1.3871	2.3750	2.2476		2.2462	3.5827	2.7771	2.6608
F5	1.3871	2.3750	2.2476	2.2462		2.7771	3.5827	2.6608
F6	2.3705	1.4008	2.7982	3.5827	2.7771		2.2809	2.0392
F7	2.3705	1.4008	2.7982	2.7771	3.5827	2.2809		2.0392
H8	2.1734	1.0868	3.3479	2.6608	2.6608	2.0392	2.0392

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.457	C1	C2	F7	108.457
C1	C2	H8	111.922	C2	C1	F3	112.243
C2	C1	F4	109.497	C2	C1	F5	109.497
F3	C1	F4	108.693	F3	C1	F5	108.693
F4	C1	F5	108.125	F6	C2	F7	109.008
F6	C2	H8	109.472	F7	C2	H8	109.472

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)

using model chemistry: B2PLYP/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	0.797
2	C	0.428
3	F	-0.270
4	F	-0.281
5	F	-0.281
6	F	-0.298
7	F	-0.298
8	H	0.203

	x	y	z	Total
	-1.932	-0.080	0.000	1.934
CHELPG
AIM
ESP

	x	y	z
x	3.088	0.180	0.000
y	0.180	2.990	0.000
z	0.000	0.000	3.534

<r²>	174.132
(<r²>)^1/2	13.196

All results from a given calculation for CF3CHF2 (pentafluoroethane)

using model chemistry: B2PLYP/6-31G

States and conformations

All results from a given calculation for CF₃CHF₂ (pentafluoroethane)