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	hartrees
Energy at 0K	-1035.640255
Energy at 298.15K	-1035.642590
HF Energy	-1035.640255
Nuclear repulsion energy	530.275114

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1328	1280	65.83
2	A'	1212	1169	265.93
3	A'	1114	1074	212.77
4	A'	962	928	279.54
5	A'	747	720	32.55
6	A'	635	612	14.82
7	A'	540	521	6.75
8	A'	429	414	0.03
9	A'	355	343	0.04
10	A'	309	298	1.32
11	A'	180	173	1.20
12	A"	1224	1180	332.74
13	A"	1170	1128	152.90
14	A"	581	560	0.87
15	A"	441	426	1.27
16	A"	326	314	0.01
17	A"	216	208	1.98
18	A"	62	60	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.094	-0.636	0.000
C2	-0.629	0.745	0.000
Cl3	1.858	-0.463	0.000
F4	-0.299	-1.321	1.092
F5	-0.299	-1.321	-1.092
F6	-1.957	0.547	0.000
F7	-0.299	1.448	1.092
F8	-0.299	1.448	-1.092

	C1	C2	Cl3	F4	F5	F6	F7	F8
C1		1.5587	1.7731	1.3472	1.3472	2.3676	2.3854	2.3854
C2	1.5587		2.7649	2.3595	2.3595	1.3424	1.3401	1.3401
Cl3	1.7731	2.7649		2.5655	2.5655	3.9465	3.0813	3.0813
F4	1.3472	2.3595	2.5655		2.1842	2.7259	2.7686	3.5263
F5	1.3472	2.3595	2.5655	2.1842		2.7259	3.5263	2.7686
F6	2.3676	1.3424	3.9465	2.7259	2.7259		2.1802	2.1802
F7	2.3854	1.3401	3.0813	2.7686	3.5263	2.1802		2.1836
F8	2.3854	1.3401	3.0813	3.5263	2.7686	2.1802	2.1836

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.169	C1	C2	F7	110.525
C1	C2	F8	110.525	C2	C1	Cl3	112.005
C2	C1	F4	108.357	C2	C1	F5	108.357
Cl3	C1	F4	109.857	Cl3	C1	F5	109.857
F4	C1	F5	108.319	F6	C2	F7	108.731
F6	C2	F8	108.731	F7	C2	F8	109.118

All results from a given calculation for CF₃CF₂Cl (pentafluorochloroethane)

using model chemistry: B3LYP/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	0.266
2	C	0.863
3	Cl	0.150
4	F	-0.219
5	F	-0.219
6	F	-0.292
7	F	-0.275
8	F	-0.275

	x	y	z	Total
	0.598	0.008	0.000	0.598
CHELPG
AIM
ESP

	x	y	z
x	7.286	-0.012	0.000
y	-0.012	5.536	0.000
z	0.000	0.000	5.550

<r²>	253.973
(<r²>)^1/2	15.937

All results from a given calculation for CF3CF2Cl (pentafluorochloroethane)

using model chemistry: B3LYP/6-31+G**

States and conformations

All results from a given calculation for CF₃CF₂Cl (pentafluorochloroethane)