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	hartrees
Energy at 0K	-1034.965510
Energy at 298.15K	-1034.967929
HF Energy	-1034.965510
Nuclear repulsion energy	534.961155

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1393	1329	68.86
2	A'	1292	1233	239.25
3	A'	1173	1119	210.40
4	A'	996	951	279.05
5	A'	769	734	38.77
6	A'	652	622	16.38
7	A'	554	529	7.92
8	A'	439	419	0.01
9	A'	362	346	0.03
10	A'	314	300	1.31
11	A'	180	172	1.42
12	A"	1309	1249	310.32
13	A"	1259	1202	143.24
14	A"	598	571	0.87
15	A"	450	430	1.90
16	A"	331	316	0.05
17	A"	211	201	2.12
18	A"	56	54	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.088	-0.632	0.000
C2	-0.625	0.736	0.000
Cl3	1.843	-0.447	0.000
F4	-0.295	-1.308	1.086
F5	-0.295	-1.308	-1.086
F6	-1.942	0.532	0.000
F7	-0.295	1.430	1.085
F8	-0.295	1.430	-1.085

	C1	C2	Cl3	F4	F5	F6	F7	F8
C1		1.5433	1.7649	1.3346	1.3346	2.3394	2.3612	2.3612
C2	1.5433		2.7373	2.3378	2.3378	1.3321	1.3290	1.3290
Cl3	1.7649	2.7373		2.5477	2.5477	3.9090	3.0449	3.0449
F4	1.3346	2.3378	2.5477		2.1712	2.6965	2.7373	3.4933
F5	1.3346	2.3378	2.5477	2.1712		2.6965	3.4933	2.7373
F6	2.3394	1.3321	3.9090	2.6965	2.6965		2.1664	2.1664
F7	2.3612	1.3290	3.0449	2.7373	3.4933	2.1664		2.1695
F8	2.3612	1.3290	3.0449	3.4933	2.7373	2.1664	2.1695

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.677	C1	C2	F7	110.361
C1	C2	F8	110.361	C2	C1	Cl3	111.498
C2	C1	F4	108.427	C2	C1	F5	108.427
Cl3	C1	F4	109.786	Cl3	C1	F5	109.786
F4	C1	F5	108.859	F6	C2	F7	108.998
F6	C2	F8	108.998	F7	C2	F8	109.413

All results from a given calculation for CF₃CF₂Cl (pentafluorochloroethane)

using model chemistry: HSEh1PBE/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	0.365
2	C	0.790
3	Cl	0.035
4	F	-0.231
5	F	-0.231
6	F	-0.249
7	F	-0.240
8	F	-0.240

	x	y	z	Total
	0.079	0.027	0.000	0.084
CHELPG
AIM
ESP

	x	y	z
x	6.140	0.026	0.000
y	0.026	4.207	0.000
z	0.000	0.000	4.203

<r²>	248.575
(<r²>)^1/2	15.766

All results from a given calculation for CF3CF2Cl (pentafluorochloroethane)

using model chemistry: HSEh1PBE/6-31G**

States and conformations

All results from a given calculation for CF₃CF₂Cl (pentafluorochloroethane)