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	hartrees
Energy at 0K	-1035.348281
Energy at 298.15K	-1035.350456
HF Energy	-1035.348281
Nuclear repulsion energy	524.968574

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1346	1284	58.58
2	A'	1244	1186	204.30
3	A'	1121	1069	178.11
4	A'	953	909	248.77
5	A'	717	684	40.95
6	A'	606	578	24.84
7	A'	518	494	13.22
8	A'	413	394	0.73
9	A'	345	329	0.04
10	A'	299	285	1.60
11	A'	175	167	2.75
12	A"	1258	1200	283.87
13	A"	1206	1150	94.93
14	A"	571	545	1.39
15	A"	421	402	4.51
16	A"	311	296	0.17
17	A"	202	193	4.08
18	A"	58	55	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.084	-0.626	0.000
C2	-0.636	0.720	0.000
Cl3	1.882	-0.424	0.000
F4	-0.299	-1.327	1.116
F5	-0.299	-1.327	-1.116
F6	-1.989	0.515	0.000
F7	-0.299	1.438	1.113
F8	-0.299	1.438	-1.113

	C1	C2	Cl3	F4	F5	F6	F7	F8
C1		1.5268	1.8090	1.3726	1.3726	2.3669	2.3768	2.3768
C2	1.5268		2.7653	2.3554	2.3554	1.3689	1.3667	1.3667
Cl3	1.8090	2.7653		2.6115	2.6115	3.9833	3.0763	3.0763
F4	1.3726	2.3554	2.6115		2.2329	2.7374	2.7651	3.5518
F5	1.3726	2.3554	2.6115	2.2329		2.7374	3.5518	2.7651
F6	2.3669	1.3689	3.9833	2.7374	2.7374		2.2243	2.2243
F7	2.3768	1.3667	3.0763	2.7651	3.5518	2.2243		2.2256
F8	2.3768	1.3667	3.0763	3.5518	2.7651	2.2243	2.2256

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.524	C1	C2	F7	110.331
C1	C2	F8	110.331	C2	C1	Cl3	111.706
C2	C1	F4	108.542	C2	C1	F5	108.542
Cl3	C1	F4	109.568	Cl3	C1	F5	109.568
F4	C1	F5	108.862	F6	C2	F7	108.800
F6	C2	F8	108.800	F7	C2	F8	109.019

All results from a given calculation for CF₃CF₂Cl (pentafluorochloroethane)

using model chemistry: B1B95/6-31G

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	0.247
2	C	0.805
3	Cl	0.186
4	F	-0.243
5	F	-0.243
6	F	-0.252
7	F	-0.250
8	F	-0.250

	x	y	z	Total
	0.544	0.025	0.000	0.544
CHELPG
AIM
ESP

	x	y	z
x	5.964	0.279	0.000
y	0.279	3.502	0.000
z	0.000	0.000	3.847

<r²>	257.211
(<r²>)^1/2	16.038

All results from a given calculation for CF3CF2Cl (pentafluorochloroethane)

using model chemistry: B1B95/6-31G

States and conformations

All results from a given calculation for CF₃CF₂Cl (pentafluorochloroethane)