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	hartrees
Energy at 0K	-1035.558187
Energy at 298.15K	-1035.560312
HF Energy	-1035.558187
Nuclear repulsion energy	527.279036

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1262	1255	60.77
2	A'	1163	1156	231.50
3	A'	1079	1073	146.42
4	A'	900	896	248.74
5	A'	722	718	40.14
6	A'	621	618	11.49
7	A'	525	522	7.04
8	A'	400	398	1.70
9	A'	345	343	0.06
10	A'	295	294	1.82
11	A'	169	168	1.01
12	A"	1185	1179	296.32
13	A"	1142	1136	89.26
14	A"	566	563	0.46
15	A"	426	424	1.10
16	A"	309	307	0.04
17	A"	202	201	1.70
18	A"	52	52	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.077	-0.646	0.000
C2	-0.638	0.749	0.000
Cl3	1.879	-0.450	0.000
F4	-0.301	-1.329	1.097
F5	-0.301	-1.329	-1.097
F6	-1.972	0.546	0.000
F7	-0.301	1.446	1.098
F8	-0.301	1.446	-1.098

	C1	C2	Cl3	F4	F5	F6	F7	F8
C1		1.5674	1.8120	1.3458	1.3458	2.3706	2.3930	2.3930
C2	1.5674		2.7872	2.3731	2.3731	1.3492	1.3437	1.3437
Cl3	1.8120	2.7872		2.5931	2.5931	3.9770	3.0902	3.0902
F4	1.3458	2.3731	2.5931		2.1931	2.7404	2.7753	3.5379
F5	1.3458	2.3731	2.5931	2.1931		2.7404	3.5379	2.7753
F6	2.3706	1.3492	3.9770	2.7404	2.7404		2.1928	2.1928
F7	2.3930	1.3437	3.0902	2.7753	3.5379	2.1928		2.1950
F8	2.3930	1.3437	3.0902	3.5379	2.7753	2.1928	2.1950

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.511	C1	C2	F7	110.346
C1	C2	F8	110.346	C2	C1	Cl3	110.924
C2	C1	F4	108.859	C2	C1	F5	108.859
Cl3	C1	F4	109.520	Cl3	C1	F5	109.520
F4	C1	F5	109.129	F6	C2	F7	109.036
F6	C2	F8	109.036	F7	C2	F8	109.533

All results from a given calculation for CF₃CF₂Cl (pentafluorochloroethane)

using model chemistry: BLYP/6-31G(2df,p)

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	0.120
2	C	0.111
3	Cl	-0.142
4	F	-0.017
5	F	-0.017
6	F	-0.027
7	F	-0.014
8	F	-0.014

	x	y	z	Total
	-0.121	-0.019	0.000	0.122
CHELPG
AIM
ESP

	x	y	z
x	7.234	-0.083	0.000
y	-0.083	5.286	0.000
z	0.000	0.000	5.186

<r²>	255.328
(<r²>)^1/2	15.979

All results from a given calculation for CF3CF2Cl (pentafluorochloroethane)

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

All results from a given calculation for CF₃CF₂Cl (pentafluorochloroethane)