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	hartrees
Energy at 0K	-587.550410
Energy at 298.15K	-587.552905
HF Energy	-587.550410
Nuclear repulsion energy	417.677993

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1433	1290	63.18
2	A'	1296	1167	213.00
3	A'	1175	1057	238.56
4	A'	1016	914	264.94
5	A'	755	679	34.08
6	A'	640	576	29.93
7	A'	550	495	13.78
8	A'	441	397	5.96
9	A'	370	333	0.04
10	A'	324	291	1.55
11	A'	190	171	3.49
12	A"	1303	1172	329.36
13	A"	1261	1135	144.25
14	A"	602	542	2.54
15	A"	452	406	7.43
16	A"	337	303	0.38
17	A"	227	204	6.44
18	A"	72	64	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.090	-0.630	0.000
C2	-0.635	0.730	0.000
Cl3	1.878	-0.448	0.000
F4	-0.301	-1.329	1.105
F5	-0.301	-1.329	-1.105
F6	-1.978	0.543	0.000
F7	-0.301	1.447	1.102
F8	-0.301	1.447	-1.102

	C1	C2	Cl3	F4	F5	F6	F7	F8
C1		1.5418	1.7970	1.3649	1.3649	2.3780	2.3840	2.3840
C2	1.5418		2.7748	2.3610	2.3610	1.3568	1.3562	1.3562
Cl3	1.7970	2.7748		2.5975	2.5975	3.9812	3.0907	3.0907
F4	1.3649	2.3610	2.5975		2.2107	2.7455	2.7759	3.5467
F5	1.3649	2.3610	2.5975	2.2107		2.7455	3.5467	2.7759
F6	2.3780	1.3568	3.9812	2.7455	2.7455		2.2011	2.2011
F7	2.3840	1.3562	3.0907	2.7759	3.5467	2.2011		2.2044
F8	2.3840	1.3562	3.0907	3.5467	2.7759	2.2011	2.2044

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	110.083	C1	C2	F7	110.537
C1	C2	F8	110.537	C2	C1	Cl3	112.196
C2	C1	F4	108.482	C2	C1	F5	108.482
Cl3	C1	F4	109.713	Cl3	C1	F5	109.713
F4	C1	F5	108.159	F6	C2	F7	108.448
F6	C2	F8	108.448	F7	C2	F8	108.726

All results from a given calculation for CF₃CF₂Cl (pentafluorochloroethane)

using model chemistry: HF/LANL2DZ

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	0.333
2	C	0.862
3	Cl	0.088
4	F	-0.249
5	F	-0.249
6	F	-0.262
7	F	-0.262
8	F	-0.262

	x	y	z	Total
	0.916	0.023	0.000	0.916
CHELPG
AIM
ESP

	x	y	z
x	5.464	0.317	0.000
y	0.317	3.117	0.000
z	0.000	0.000	3.378

<r²>	220.923
(<r²>)^1/2	14.863

All results from a given calculation for CF3CF2Cl (pentafluorochloroethane)

using model chemistry: HF/LANL2DZ

States and conformations

All results from a given calculation for CF₃CF₂Cl (pentafluorochloroethane)