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	hartrees
Energy at 0K	-1035.583987
Energy at 298.15K	-1035.586375
HF Energy	-1035.583987
Nuclear repulsion energy	535.797572

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1388	1334	74.01
2	A'	1278	1228	284.12
3	A'	1158	1113	223.26
4	A'	985	947	282.31
5	A'	767	737	39.01
6	A'	653	627	16.00
7	A'	555	534	7.69
8	A'	439	422	0.02
9	A'	359	345	0.04
10	A'	307	295	1.44
11	A'	175	168	1.73
12	A"	1295	1244	374.78
13	A"	1240	1192	135.97
14	A"	596	573	1.10
15	A"	449	431	1.79
16	A"	327	314	0.05
17	A"	201	193	2.64
18	A"	51	49	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.087	-0.634	0.000
C2	-0.624	0.734	0.000
Cl3	1.839	-0.440	0.000
F4	-0.294	-1.311	1.082
F5	-0.294	-1.311	-1.082
F6	-1.938	0.534	0.000
F7	-0.294	1.427	1.082
F8	-0.294	1.427	-1.082

	C1	C2	Cl3	F4	F5	F6	F7	F8
C1		1.5417	1.7622	1.3327	1.3327	2.3386	2.3586	2.3586
C2	1.5417		2.7281	2.3372	2.3372	1.3294	1.3264	1.3264
Cl3	1.7622	2.7281		2.5460	2.5460	3.9008	3.0339	3.0339
F4	1.3327	2.3372	2.5460		2.1647	2.6983	2.7381	3.4901
F5	1.3327	2.3372	2.5460	2.1647		2.6983	3.4901	2.7381
F6	2.3386	1.3294	3.9008	2.6983	2.6983		2.1609	2.1609
F7	2.3586	1.3264	3.0339	2.7381	3.4901	2.1609		2.1637
F8	2.3586	1.3264	3.0339	3.4901	2.7381	2.1609	2.1637

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.853	C1	C2	F7	110.417
C1	C2	F8	110.417	C2	C1	Cl3	111.146
C2	C1	F4	108.586	C2	C1	F5	108.586
Cl3	C1	F4	109.923	Cl3	C1	F5	109.923
F4	C1	F5	108.619	F6	C2	F7	108.910
F6	C2	F8	108.910	F7	C2	F8	109.299

All results from a given calculation for CF₃CF₂Cl (pentafluorochloroethane)

using model chemistry: B1B95/cc-pVDZ

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	0.225
2	C	0.505
3	Cl	-0.023
4	F	-0.137
5	F	-0.137
6	F	-0.148
7	F	-0.142
8	F	-0.142

	x	y	z	Total
	0.264	0.003	0.000	0.264
CHELPG
AIM
ESP

	x	y	z
x	5.880	0.097	0.000
y	0.097	3.954	0.000
z	0.000	0.000	3.966

<r²>	248.062
(<r²>)^1/2	15.750

All results from a given calculation for CF3CF2Cl (pentafluorochloroethane)

using model chemistry: B1B95/cc-pVDZ

States and conformations

All results from a given calculation for CF₃CF₂Cl (pentafluorochloroethane)