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	hartrees
Energy at 0K	-1022.385582
Energy at 298.15K	-1022.386763
HF Energy	-1022.385582
Nuclear repulsion energy	504.313156

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1306	1165	61.06
2	A'	1225	1093	107.51
3	A'	1097	979	97.70
4	A'	883	788	136.45
5	A'	696	621	47.68
6	A'	586	523	28.68
7	A'	484	432	9.33
8	A'	387	345	1.11
9	A'	302	269	0.01
10	A'	249	222	1.05
11	A'	129	116	1.60
12	A"	1356	1210	11.55
13	A"	1312	1171	187.96
14	A"	520	464	0.72
15	A"	383	341	4.10
16	A"	274	245	0.87
17	A"	156	139	1.00
18	A"	16	15	0.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.042	-0.726	0.000
C2	-0.679	0.799	0.000
Cl3	1.945	-0.420	0.000
F4	-0.295	-1.444	1.128
F5	-0.295	-1.444	-1.128
F6	-2.069	0.628	0.000
F7	-0.295	1.501	1.141
F8	-0.295	1.501	-1.141

	C1	C2	Cl3	F4	F5	F6	F7	F8
C1		1.6869	1.9267	1.3795	1.3795	2.5084	2.5250	2.5250
C2	1.6869		2.8931	2.5401	2.5401	1.4007	1.3939	1.3939
Cl3	1.9267	2.8931		2.7089	2.7089	4.1486	3.1639	3.1639
F4	1.3795	2.5401	2.7089		2.2569	2.9521	2.9450	3.7183
F5	1.3795	2.5401	2.7089	2.2569		2.9521	3.7183	2.9450
F6	2.5084	1.4007	4.1486	2.9521	2.9521		2.2831	2.2831
F7	2.5250	1.3939	3.1639	2.9450	3.7183	2.2831		2.2828
F8	2.5250	1.3939	3.1639	3.7183	2.9450	2.2831	2.2828

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.309	C1	C2	F7	109.722
C1	C2	F8	109.722	C2	C1	Cl3	106.187
C2	C1	F4	111.468	C2	C1	F5	111.468
Cl3	C1	F4	108.913	Cl3	C1	F5	108.913
F4	C1	F5	109.773	F6	C2	F7	109.560
F6	C2	F8	109.560	F7	C2	F8	109.942

All results from a given calculation for CF₃CF₂Cl (pentafluorochloroethane)

using model chemistry: B3LYP/STO-3G

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	0.225
2	C	0.289
3	Cl	-0.202
4	F	-0.044
5	F	-0.044
6	F	-0.080
7	F	-0.072
8	F	-0.072

	x	y	z	Total
	-2.097	-0.141	0.000	2.102
CHELPG
AIM
ESP

	x	y	z
x	4.498	0.155	0.000
y	0.155	2.504	0.000
z	0.000	0.000	2.489

<r²>	274.022
(<r²>)^1/2	16.554

All results from a given calculation for CF3CF2Cl (pentafluorochloroethane)

using model chemistry: B3LYP/STO-3G

States and conformations

All results from a given calculation for CF₃CF₂Cl (pentafluorochloroethane)