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	hartrees
Energy at 0K	-1035.519463
Energy at 298.15K	-1035.521559
HF Energy	-1035.519463
Nuclear repulsion energy	524.879213

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1271	1261	64.68
2	A'	1177	1167	224.13
3	A'	1081	1073	183.90
4	A'	907	900	273.50
5	A'	714	708	38.69
6	A'	612	607	12.43
7	A'	517	513	7.90
8	A'	397	394	1.65
9	A'	341	339	0.05
10	A'	296	294	1.68
11	A'	173	171	1.25
12	A"	1195	1186	284.22
13	A"	1151	1142	142.80
14	A"	561	556	0.46
15	A"	422	419	1.31
16	A"	309	307	0.06
17	A"	204	203	1.94
18	A"	51	51	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.081	-0.642	0.000
C2	-0.639	0.747	0.000
Cl3	1.885	-0.455	0.000
F4	-0.302	-1.331	1.104
F5	-0.302	-1.331	-1.104
F6	-1.981	0.544	0.000
F7	-0.302	1.454	1.104
F8	-0.302	1.454	-1.104

	C1	C2	Cl3	F4	F5	F6	F7	F8
C1		1.5644	1.8145	1.3569	1.3569	2.3782	2.3996	2.3996
C2	1.5644		2.7955	2.3778	2.3778	1.3578	1.3535	1.3535
Cl3	1.8145	2.7955		2.6025	2.6025	3.9932	3.1059	3.1059
F4	1.3569	2.3778	2.6025		2.2087	2.7485	2.7851	3.5546
F5	1.3569	2.3778	2.6025	2.2087		2.7485	3.5546	2.7851
F6	2.3782	1.3578	3.9932	2.7485	2.7485		2.2061	2.2061
F7	2.3996	1.3535	3.1059	2.7851	3.5546	2.2061		2.2089
F8	2.3996	1.3535	3.1059	3.5546	2.7851	2.2061	2.2089

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.739	C1	C2	F7	110.438
C1	C2	F8	110.438	C2	C1	Cl3	111.444
C2	C1	F4	108.758	C2	C1	F5	108.758
Cl3	C1	F4	109.445	Cl3	C1	F5	109.445
F4	C1	F5	108.949	F6	C2	F7	108.909
F6	C2	F8	108.909	F7	C2	F8	109.371

All results from a given calculation for CF₃CF₂Cl (pentafluorochloroethane)

using model chemistry: BLYP/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	0.348
2	C	0.703
3	Cl	-0.001
4	F	-0.203
5	F	-0.203
6	F	-0.221
7	F	-0.212
8	F	-0.212

	x	y	z	Total
	-0.115	0.002	0.000	0.115
CHELPG
AIM
ESP

	x	y	z
x	6.655	0.013	0.000
y	0.013	4.453	0.000
z	0.000	0.000	4.450

<r²>	257.231
(<r²>)^1/2	16.038

All results from a given calculation for CF3CF2Cl (pentafluorochloroethane)

using model chemistry: BLYP/6-31G**

States and conformations

All results from a given calculation for CF₃CF₂Cl (pentafluorochloroethane)