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	hartrees
Energy at 0K	-1035.807777
Energy at 298.15K	-1035.809925
HF Energy	-1035.807777
Nuclear repulsion energy	525.449257

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1238	1234	66.26
2	A'	1125	1122	264.40
3	A'	1049	1046	162.20
4	A'	894	892	269.32
5	A'	715	713	33.19
6	A'	614	612	10.15
7	A'	520	518	6.15
8	A'	401	399	1.09
9	A'	342	341	0.09
10	A'	295	294	1.68
11	A'	172	172	0.99
12	A"	1142	1138	316.79
13	A"	1092	1089	127.30
14	A"	560	558	0.46
15	A"	425	424	0.78
16	A"	311	310	0.01
17	A"	210	209	1.82
18	A"	63	63	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.086	-0.645	0.000
C2	-0.636	0.750	0.000
Cl3	1.878	-0.457	0.000
F4	-0.301	-1.337	1.100
F5	-0.301	-1.337	-1.100
F6	-1.977	0.554	0.000
F7	-0.301	1.457	1.101
F8	-0.301	1.457	-1.101

	C1	C2	Cl3	F4	F5	F6	F7	F8
C1		1.5704	1.8024	1.3558	1.3558	2.3856	2.4047	2.4047
C2	1.5704		2.7886	2.3824	2.3824	1.3553	1.3508	1.3508
Cl3	1.8024	2.7886		2.5948	2.5948	3.9853	3.1027	3.1027
F4	1.3558	2.3824	2.5948		2.2006	2.7555	2.7940	3.5569
F5	1.3558	2.3824	2.5948	2.2006		2.7555	3.5569	2.7940
F6	2.3856	1.3553	3.9853	2.7555	2.7555		2.1990	2.1990
F7	2.4047	1.3508	3.1027	2.7940	3.5569	2.1990		2.2018
F8	2.4047	1.3508	3.1027	3.5569	2.7940	2.1990	2.2018

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.032	C1	C2	F7	110.585
C1	C2	F8	110.585	C2	C1	Cl3	111.353
C2	C1	F4	108.787	C2	C1	F5	108.787
Cl3	C1	F4	109.682	Cl3	C1	F5	109.682
F4	C1	F5	108.494	F6	C2	F7	108.708
F6	C2	F8	108.708	F7	C2	F8	109.178

All results from a given calculation for CF₃CF₂Cl (pentafluorochloroethane)

using model chemistry: BLYP/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	0.308
2	C	0.456
3	Cl	-0.084
4	F	-0.132
5	F	-0.132
6	F	-0.140
7	F	-0.138
8	F	-0.138

	x	y	z	Total
	0.305	-0.034	0.000	0.306
CHELPG
AIM
ESP

	x	y	z
x	7.316	-0.011	0.000
y	-0.011	5.341	0.000
z	0.000	0.000	5.238

<r²>	257.661
(<r²>)^1/2	16.052

All results from a given calculation for CF3CF2Cl (pentafluorochloroethane)

using model chemistry: BLYP/cc-pVTZ

States and conformations

All results from a given calculation for CF₃CF₂Cl (pentafluorochloroethane)