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	hartrees
Energy at 0K	-1035.599364
Energy at 298.15K	-1035.601700
HF Energy	-1035.599364
Nuclear repulsion energy	531.558213

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1357	1300	68.49
2	A'	1258	1205	230.91
3	A'	1146	1098	204.98
4	A'	970	929	280.05
5	A'	753	722	39.29
6	A'	641	614	15.08
7	A'	544	521	8.32
8	A'	426	408	0.20
9	A'	358	343	0.04
10	A'	311	297	1.49
11	A'	180	172	1.40
12	A"	1274	1221	292.14
13	A"	1225	1174	153.19
14	A"	589	565	0.77
15	A"	444	425	1.80
16	A"	326	313	0.06
17	A"	213	204	2.18
18	A"	60	57	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.085	-0.635	0.000
C2	-0.630	0.741	0.000
Cl3	1.860	-0.453	0.000
F4	-0.299	-1.314	1.091
F5	-0.299	-1.314	-1.091
F6	-1.954	0.537	0.000
F7	-0.299	1.439	1.090
F8	-0.299	1.439	-1.090

	C1	C2	Cl3	F4	F5	F6	F7	F8
C1		1.5499	1.7838	1.3414	1.3414	2.3513	2.3737	2.3737
C2	1.5499		2.7610	2.3500	2.3500	1.3395	1.3363	1.3363
Cl3	1.7838	2.7610		2.5671	2.5671	3.9397	3.0702	3.0702
F4	1.3414	2.3500	2.5671		2.1818	2.7120	2.7530	3.5123
F5	1.3414	2.3500	2.5671	2.1818		2.7120	3.5123	2.7530
F6	2.3513	1.3395	3.9397	2.7120	2.7120		2.1775	2.1775
F7	2.3737	1.3363	3.0702	2.7530	3.5123	2.1775		2.1804
F8	2.3737	1.3363	3.0702	3.5123	2.7530	2.1775	2.1804

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.708	C1	C2	F7	110.437
C1	C2	F8	110.437	C2	C1	Cl3	111.635
C2	C1	F4	108.517	C2	C1	F5	108.517
Cl3	C1	F4	109.645	Cl3	C1	F5	109.645
F4	C1	F5	108.827	F6	C2	F7	108.938
F6	C2	F8	108.938	F7	C2	F8	109.348

All results from a given calculation for CF₃CF₂Cl (pentafluorochloroethane)

using model chemistry: B3LYPultrafine/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	0.388
2	C	0.779
3	Cl	0.015
4	F	-0.230
5	F	-0.230
6	F	-0.247
7	F	-0.237
8	F	-0.237

	x	y	z	Total
	0.059	0.018	0.000	0.062
CHELPG
AIM
ESP

	x	y	z
x	6.254	0.022	0.000
y	0.022	4.239	0.000
z	0.000	0.000	4.239

<r²>	251.630
(<r²>)^1/2	15.863

All results from a given calculation for CF3CF2Cl (pentafluorochloroethane)

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

All results from a given calculation for CF₃CF₂Cl (pentafluorochloroethane)