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	hartrees
Energy at 0K	-1035.864472
Energy at 298.15K	-1035.866796
HF Energy	-1035.864472
Nuclear repulsion energy	532.154077

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1320	1278	67.42
2	A'	1205	1166	275.83
3	A'	1109	1074	183.75
4	A'	948	918	272.36
5	A'	748	724	35.69
6	A'	637	617	13.30
7	A'	541	524	6.94
8	A'	424	410	0.16
9	A'	354	343	0.05
10	A'	303	293	1.46
11	A'	171	166	1.17
12	A"	1221	1183	344.85
13	A"	1170	1133	119.60
14	A"	583	565	0.74
15	A"	440	426	1.24
16	A"	321	311	0.02
17	A"	208	201	1.99
18	A"	65	63	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.087	-0.642	0.000
C2	-0.628	0.747	0.000
Cl3	1.848	-0.455	0.000
F4	-0.296	-1.321	1.088
F5	-0.296	-1.321	-1.088
F6	-1.948	0.547	0.000
F7	-0.296	1.442	1.087
F8	-0.296	1.442	-1.087

	C1	C2	Cl3	F4	F5	F6	F7	F8
C1		1.5614	1.7712	1.3387	1.3387	2.3561	2.3809	2.3809
C2	1.5614		2.7519	2.3602	2.3602	1.3347	1.3322	1.3322
Cl3	1.7712	2.7519		2.5553	2.5553	3.9254	3.0615	3.0615
F4	1.3387	2.3602	2.5553		2.1765	2.7209	2.7631	3.5164
F5	1.3387	2.3602	2.5553	2.1765		2.7209	3.5164	2.7631
F6	2.3561	1.3347	3.9254	2.7209	2.7209		2.1705	2.1705
F7	2.3809	1.3322	3.0615	2.7631	3.5164	2.1705		2.1735
F8	2.3809	1.3322	3.0615	3.5164	2.7631	2.1705	2.1735

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.630	C1	C2	F7	110.481
C1	C2	F8	110.481	C2	C1	Cl3	111.174
C2	C1	F4	108.702	C2	C1	F5	108.702
Cl3	C1	F4	109.727	Cl3	C1	F5	109.727
F4	C1	F5	108.764	F6	C2	F7	108.947
F6	C2	F8	108.947	F7	C2	F8	109.320

All results from a given calculation for CF₃CF₂Cl (pentafluorochloroethane)

using model chemistry: TPSSh/cc-pVTZ

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	0.321
2	C	0.451
3	Cl	-0.092
4	F	-0.133
5	F	-0.133
6	F	-0.139
7	F	-0.137
8	F	-0.137

	x	y	z	Total
	0.310	-0.026	0.000	0.311
CHELPG
AIM
ESP

	x	y	z
x	6.950	0.002	0.000
y	0.002	5.136	0.000
z	0.000	0.000	5.049

<r²>	251.462
(<r²>)^1/2	15.858

All results from a given calculation for CF3CF2Cl (pentafluorochloroethane)

using model chemistry: TPSSh/cc-pVTZ

States and conformations

All results from a given calculation for CF₃CF₂Cl (pentafluorochloroethane)