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	hartrees
Energy at 0K	-1035.627828
Energy at 298.15K	-1035.630067
HF Energy	-1035.627828
Nuclear repulsion energy	530.036308

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1319	1269	63.76
2	A'	1201	1156	276.30
3	A'	1103	1062	206.50
4	A'	951	916	279.98
5	A'	738	711	33.25
6	A'	626	603	15.46
7	A'	532	512	6.91
8	A'	424	408	0.01
9	A'	348	335	0.04
10	A'	301	289	1.22
11	A'	172	165	1.29
12	A"	1215	1169	354.76
13	A"	1162	1118	133.78
14	A"	574	553	0.81
15	A"	434	418	1.33
16	A"	320	308	0.01
17	A"	204	196	2.01
18	A"	60	57	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.090	-0.641	0.000
C2	-0.629	0.751	0.000
Cl3	1.854	-0.465	0.000
F4	-0.297	-1.323	1.093
F5	-0.297	-1.323	-1.093
F6	-1.955	0.550	0.000
F7	-0.297	1.450	1.092
F8	-0.297	1.450	-1.092

	C1	C2	Cl3	F4	F5	F6	F7	F8
C1		1.5666	1.7725	1.3450	1.3450	2.3661	2.3907	2.3907
C2	1.5666		2.7645	2.3676	2.3676	1.3407	1.3387	1.3387
Cl3	1.7725	2.7645		2.5605	2.5605	3.9412	3.0798	3.0798
F4	1.3450	2.3676	2.5605		2.1854	2.7293	2.7735	3.5305
F5	1.3450	2.3676	2.5605	2.1854		2.7293	3.5305	2.7735
F6	2.3661	1.3407	3.9412	2.7293	2.7293		2.1799	2.1799
F7	2.3907	1.3387	3.0798	2.7735	3.5305	2.1799		2.1839
F8	2.3907	1.3387	3.0798	3.5305	2.7735	2.1799	2.1839

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.694	C1	C2	F7	110.504
C1	C2	F8	110.504	C2	C1	Cl3	111.625
C2	C1	F4	108.573	C2	C1	F5	108.573
Cl3	C1	F4	109.673	Cl3	C1	F5	109.673
F4	C1	F5	108.662	F6	C2	F7	108.896
F6	C2	F8	108.896	F7	C2	F8	109.310

All results from a given calculation for CF₃CF₂Cl (pentafluorochloroethane)

using model chemistry: TPSSh/6-31+G**

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	0.169
2	C	0.800
3	Cl	0.195
4	F	-0.192
5	F	-0.192
6	F	-0.273
7	F	-0.253
8	F	-0.253

	x	y	z	Total
	0.532	0.006	0.000	0.532
CHELPG
AIM
ESP

	x	y	z
x	7.344	-0.011	0.000
y	-0.011	5.582	0.000
z	0.000	0.000	5.589

<r²>	253.758
(<r²>)^1/2	15.930

All results from a given calculation for CF3CF2Cl (pentafluorochloroethane)

using model chemistry: TPSSh/6-31+G**

States and conformations

All results from a given calculation for CF₃CF₂Cl (pentafluorochloroethane)