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	hartrees
Energy at 0K	-1030.014084
Energy at 298.15K	-1030.016265
HF Energy	-1030.014084
Nuclear repulsion energy	525.203952

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1318	1267	80.63
2	A'	1284	1234	186.67
3	A'	1145	1100	170.76
4	A'	916	881	227.87
5	A'	712	685	55.59
6	A'	612	588	21.46
7	A'	526	505	15.69
8	A'	385	370	1.33
9	A'	349	335	0.07
10	A'	300	289	1.68
11	A'	178	171	2.85
12	A"	1312	1261	316.93
13	A"	1254	1206	31.83
14	A"	570	548	1.53
15	A"	416	400	4.34
16	A"	298	287	0.72
17	A"	205	197	3.95
18	A"	65	62	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.051	-0.645	0.000
C2	-0.644	0.714	0.000
Cl3	1.893	-0.375	0.000
F4	-0.296	-1.343	1.115
F5	-0.296	-1.343	-1.115
F6	-1.994	0.519	0.000
F7	-0.296	1.414	1.109
F8	-0.296	1.414	-1.109

	C1	C2	Cl3	F4	F5	F6	F7	F8
C1		1.5268	1.8613	1.3598	1.3598	2.3537	2.3648	2.3648
C2	1.5268		2.7607	2.3647	2.3647	1.3637	1.3570	1.3570
Cl3	1.8613	2.7607		2.6404	2.6404	3.9883	3.0367	3.0367
F4	1.3598	2.3647	2.6404		2.2290	2.7551	2.7569	3.5417
F5	1.3598	2.3647	2.6404	2.2290		2.7551	3.5417	2.7569
F6	2.3537	1.3637	3.9883	2.7551	2.7551		2.2166	2.2166
F7	2.3648	1.3570	3.0367	2.7569	3.5417	2.2166		2.2176
F8	2.3648	1.3570	3.0367	3.5417	2.7569	2.2166	2.2176

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.900	C1	C2	F7	110.042
C1	C2	F8	110.042	C2	C1	Cl3	108.741
C2	C1	F4	109.874	C2	C1	F5	109.874
Cl3	C1	F4	109.119	Cl3	C1	F5	109.119
F4	C1	F5	110.087	F6	C2	F7	109.118
F6	C2	F8	109.118	F7	C2	F8	109.597

All results from a given calculation for CF₃CF₂Cl (pentafluorochloroethane)

using model chemistry: B3PW91/3-21G

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	0.303
2	C	0.846
3	Cl	0.084
4	F	-0.234
5	F	-0.234
6	F	-0.259
7	F	-0.254
8	F	-0.254

	x	y	z	Total
	-0.460	-0.017	0.000	0.460
CHELPG
AIM
ESP

	x	y	z
x	5.815	0.332	0.000
y	0.332	3.120	0.000
z	0.000	0.000	3.391

<r²>	256.432
(<r²>)^1/2	16.013

All results from a given calculation for CF3CF2Cl (pentafluorochloroethane)

using model chemistry: B3PW91/3-21G

States and conformations

All results from a given calculation for CF₃CF₂Cl (pentafluorochloroethane)