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	hartrees
Energy at 0K	-147.178168
Energy at 298.15K	-147.180430
HF Energy	-147.178168
Nuclear repulsion energy	247.395985

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1325	1279	70.36
2	A'	1222	1180	255.73
3	A'	1116	1078	222.20
4	A'	956	923	277.10
5	A'	744	719	35.50
6	A'	633	611	14.87
7	A'	539	520	6.85
8	A'	426	411	0.04
9	A'	352	340	0.03
10	A'	304	293	1.56
11	A'	175	169	1.39
12	A"	1236	1193	332.04
13	A"	1186	1145	166.32
14	A"	578	558	0.93
15	A"	438	423	1.39
16	A"	321	310	0.05
17	A"	213	206	2.51
18	A"	60	58	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.091	-0.648	0.000
C2	-0.636	0.755	0.000
Cl3	1.874	-0.465	0.000
F4	-0.301	-1.335	1.097
F5	-0.301	-1.335	-1.097
F6	-1.970	0.560	0.000
F7	-0.301	1.459	1.097
F8	-0.301	1.459	-1.097

	C1	C2	Cl3	F4	F5	F6	F7	F8
C1		1.5805	1.7917	1.3523	1.3523	2.3896	2.4076	2.4076
C2	1.5805		2.7908	2.3837	2.3837	1.3485	1.3456	1.3456
Cl3	1.7917	2.7908		2.5863	2.5863	3.9785	3.1042	3.1042
F4	1.3523	2.3837	2.5863		2.1937	2.7530	2.7936	3.5520
F5	1.3523	2.3837	2.5863	2.1937		2.7530	3.5520	2.7936
F6	2.3896	1.3485	3.9785	2.7530	2.7530		2.1903	2.1903
F7	2.4076	1.3456	3.1042	2.7936	3.5520	2.1903		2.1937
F8	2.4076	1.3456	3.1042	3.5520	2.7936	2.1903	2.1937

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.087	C1	C2	F7	110.478
C1	C2	F8	110.478	C2	C1	Cl3	111.551
C2	C1	F4	108.489	C2	C1	F5	108.489
Cl3	C1	F4	109.912	Cl3	C1	F5	109.912
F4	C1	F5	108.414	F6	C2	F7	108.779
F6	C2	F8	108.779	F7	C2	F8	109.202

All results from a given calculation for CF₃CF₂Cl (pentafluorochloroethane)

using model chemistry: B3LYP/CEP-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	0.170
2	C	0.231
3	Cl	-0.030
4	F	-0.077
5	F	-0.077
6	F	-0.075
7	F	-0.071
8	F	-0.071

	x	y	z	Total
	0.492	0.020	0.000	0.492
CHELPG
AIM
ESP

	x	y	z
x	6.637	0.086	0.000
y	0.086	4.543	0.000
z	0.000	0.000	4.393

<r²>	182.263
(<r²>)^1/2	13.500

All results from a given calculation for CF3CF2Cl (pentafluorochloroethane)

using model chemistry: B3LYP/CEP-31G*

States and conformations

All results from a given calculation for CF₃CF₂Cl (pentafluorochloroethane)