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	hartrees
Energy at 0K	-1034.894014
Energy at 298.15K	-1034.896198
HF Energy	-1034.894014
Nuclear repulsion energy	530.740490

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1293	1279	59.83
2	A'	1194	1181	235.67
3	A'	1101	1090	148.57
4	A'	924	915	244.28
5	A'	735	727	39.16
6	A'	630	623	12.35
7	A'	533	527	6.58
8	A'	414	410	0.85
9	A'	347	344	0.03
10	A'	298	294	1.45
11	A'	168	166	0.99
12	A"	1216	1204	307.96
13	A"	1170	1158	79.45
14	A"	572	566	0.51
15	A"	430	426	1.13
16	A"	312	309	0.04
17	A"	199	197	1.56
18	A"	52	51	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.081	-0.644	0.000
C2	-0.632	0.744	0.000
Cl3	1.858	-0.442	0.000
F4	-0.296	-1.324	1.092
F5	-0.296	-1.324	-1.092
F6	-1.959	0.540	0.000
F7	-0.296	1.438	1.093
F8	-0.296	1.438	-1.093

	C1	C2	Cl3	F4	F5	F6	F7	F8
C1		1.5603	1.7890	1.3401	1.3401	2.3584	2.3812	2.3812
C2	1.5603		2.7580	2.3619	2.3619	1.3422	1.3372	1.3372
Cl3	1.7890	2.7580		2.5714	2.5714	3.9412	3.0606	3.0606
F4	1.3401	2.3619	2.5714		2.1836	2.7257	2.7613	3.5208
F5	1.3401	2.3619	2.5714	2.1836		2.7257	3.5208	2.7613
F6	2.3584	1.3422	3.9412	2.7257	2.7257		2.1824	2.1824
F7	2.3812	1.3372	3.0606	2.7613	3.5208	2.1824		2.1851
F8	2.3812	1.3372	3.0606	3.5208	2.7613	2.1824	2.1851

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.461	C1	C2	F7	110.301
C1	C2	F8	110.301	C2	C1	Cl3	110.679
C2	C1	F4	108.812	C2	C1	F5	108.812
Cl3	C1	F4	109.691	Cl3	C1	F5	109.691
F4	C1	F5	109.125	F6	C2	F7	109.083
F6	C2	F8	109.083	F7	C2	F8	109.580

All results from a given calculation for CF₃CF₂Cl (pentafluorochloroethane)

using model chemistry: PBEPBE/6-31G(2df,p)

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	0.117
2	C	0.135
3	Cl	-0.124
4	F	-0.024
5	F	-0.024
6	F	-0.035
7	F	-0.022
8	F	-0.022

	x	y	z	Total
	-0.125	-0.012	0.000	0.125
CHELPG
AIM
ESP

	x	y	z
x	7.135	-0.081	0.000
y	-0.081	5.279	0.000
z	0.000	0.000	5.172

<r²>	251.930
(<r²>)^1/2	15.872

All results from a given calculation for CF3CF2Cl (pentafluorochloroethane)

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

All results from a given calculation for CF₃CF₂Cl (pentafluorochloroethane)