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	hartrees
Energy at 0K	-1034.704657
Energy at 298.15K	-1034.706613
HF Energy	-1034.704657
Nuclear repulsion energy	517.510792

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1259	1242	52.59
2	A'	1156	1140	205.43
3	A'	1052	1038	157.60
4	A'	890	878	249.98
5	A'	679	670	37.89
6	A'	579	571	19.22
7	A'	492	486	11.94
8	A'	388	383	0.10
9	A'	332	327	0.03
10	A'	291	287	1.70
11	A'	170	168	2.04
12	A"	1173	1157	289.66
13	A"	1126	1110	80.56
14	A"	543	535	0.81
15	A"	402	396	3.13
16	A"	297	293	0.13
17	A"	201	198	3.28
18	A"	56	55	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.078	-0.635	0.000
C2	-0.644	0.728	0.000
Cl3	1.910	-0.427	0.000
F4	-0.303	-1.347	1.132
F5	-0.303	-1.347	-1.132
F6	-2.019	0.524	0.000
F7	-0.303	1.457	1.129
F8	-0.303	1.457	-1.129

	C1	C2	Cl3	F4	F5	F6	F7	F8
C1		1.5422	1.8444	1.3905	1.3905	2.3960	2.4072	2.4072
C2	1.5422		2.8034	2.3882	2.3882	1.3903	1.3865	1.3865
Cl3	1.8444	2.8034		2.6510	2.6510	4.0431	3.1180	3.1180
F4	1.3905	2.3882	2.6510		2.2635	2.7799	2.8040	3.6019
F5	1.3905	2.3882	2.6510	2.2635		2.7799	3.6019	2.8040
F6	2.3960	1.3903	4.0431	2.7799	2.7799		2.2562	2.2562
F7	2.4072	1.3865	3.1180	2.8040	3.6019	2.2562		2.2583
F8	2.4072	1.3865	3.1180	3.6019	2.8040	2.2562	2.2583

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.476	C1	C2	F7	110.446
C1	C2	F8	110.446	C2	C1	Cl3	111.432
C2	C1	F4	108.935	C2	C1	F5	108.935
Cl3	C1	F4	109.269	Cl3	C1	F5	109.269
F4	C1	F5	108.964	F6	C2	F7	108.690
F6	C2	F8	108.690	F7	C2	F8	109.051

All results from a given calculation for CF₃CF₂Cl (pentafluorochloroethane)

using model chemistry: PBEPBE/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	0.197
2	C	0.691
3	Cl	0.149
4	F	-0.201
5	F	-0.201
6	F	-0.214
7	F	-0.210
8	F	-0.210

	x	y	z	Total
	0.230	-0.000	0.000	0.230
CHELPG
AIM
ESP

	x	y	z
x	6.470	0.271	0.000
y	0.271	3.799	0.000
z	0.000	0.000	4.142

<r²>	263.620
(<r²>)^1/2	16.236

All results from a given calculation for CF3CF2Cl (pentafluorochloroethane)

using model chemistry: PBEPBE/6-31G

States and conformations

All results from a given calculation for CF₃CF₂Cl (pentafluorochloroethane)