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	hartrees
Energy at 0K	-1022.398946
Energy at 298.15K	-1022.400283
HF Energy	-1022.398946
Nuclear repulsion energy	508.400083

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1341	1179	62.78
2	A'	1260	1107	102.25
3	A'	1135	998	99.99
4	A'	918	807	143.67
5	A'	716	629	44.98
6	A'	600	527	30.19
7	A'	497	437	9.45
8	A'	401	353	0.52
9	A'	312	274	0.01
10	A'	259	228	0.99
11	A'	136	120	1.64
12	A"	1388	1220	9.12
13	A"	1346	1183	194.31
14	A"	534	470	0.73
15	A"	394	346	4.60
16	A"	284	249	0.93
17	A"	162	142	1.11
18	A"	21	19	0.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.047	-0.715	0.000
C2	-0.670	0.789	0.000
Cl3	1.926	-0.416	0.000
F4	-0.293	-1.429	1.123
F5	-0.293	-1.429	-1.123
F6	-2.052	0.615	0.000
F7	-0.293	1.490	1.135
F8	-0.293	1.490	-1.135

	C1	C2	Cl3	F4	F5	F6	F7	F8
C1		1.6669	1.9026	1.3731	1.3731	2.4848	2.5034	2.5034
C2	1.6669		2.8625	2.5148	2.5148	1.3926	1.3862	1.3862
Cl3	1.9026	2.8625		2.6847	2.6847	4.1093	3.1375	3.1375
F4	1.3731	2.5148	2.6847		2.2460	2.9212	2.9190	3.6903
F5	1.3731	2.5148	2.6847	2.2460		2.9212	3.6903	2.9190
F6	2.4848	1.3926	4.1093	2.9212	2.9212		2.2693	2.2693
F7	2.5034	1.3862	3.1375	2.9190	3.6903	2.2693		2.2696
F8	2.5034	1.3862	3.1375	3.6903	2.9190	2.2693	2.2696

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.285	C1	C2	F7	109.821
C1	C2	F8	109.821	C2	C1	Cl3	106.446
C2	C1	F4	111.266	C2	C1	F5	111.266
Cl3	C1	F4	109.012	Cl3	C1	F5	109.012
F4	C1	F5	109.741	F6	C2	F7	109.498
F6	C2	F8	109.498	F7	C2	F8	109.892

All results from a given calculation for CF₃CF₂Cl (pentafluorochloroethane)

using model chemistry: mPW1PW91/STO-3G

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	0.234
2	C	0.300
3	Cl	-0.197
4	F	-0.049
5	F	-0.049
6	F	-0.085
7	F	-0.077
8	F	-0.077

	x	y	z	Total
	-1.996	-0.153	0.000	2.002
CHELPG
AIM
ESP

	x	y	z
x	4.282	0.190	0.000
y	0.190	2.373	0.000
z	0.000	0.000	2.419

<r²>	269.835
(<r²>)^1/2	16.427

All results from a given calculation for CF3CF2Cl (pentafluorochloroethane)

using model chemistry: mPW1PW91/STO-3G

States and conformations

All results from a given calculation for CF₃CF₂Cl (pentafluorochloroethane)