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	hartrees
Energy at 0K	-1032.585631
Energy at 298.15K	-1032.588525
HF Energy	-1032.585631
Nuclear repulsion energy	541.525457

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1530	1384	91.41
2	A'	1404	1270	293.69
3	A'	1268	1146	306.67
4	A'	1089	985	351.38
5	A'	838	758	43.12
6	A'	712	644	20.64
7	A'	611	552	9.90
8	A'	483	437	0.79
9	A'	401	362	0.05
10	A'	345	312	1.85
11	A'	201	181	2.04
12	A"	1417	1281	368.49
13	A"	1360	1230	219.51
14	A"	655	593	1.97
15	A"	497	450	2.87
16	A"	369	334	0.06
17	A"	240	217	3.60
18	A"	77	69	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.087	-0.626	0.000
C2	-0.621	0.737	0.000
Cl3	1.831	-0.463	0.000
F4	-0.297	-1.289	1.066
F5	-0.297	-1.289	-1.066
F6	-1.913	0.540	0.000
F7	-0.297	1.419	1.064
F8	-0.297	1.419	-1.064

	C1	C2	Cl3	F4	F5	F6	F7	F8
C1		1.5359	1.7511	1.3128	1.3128	2.3157	2.3377	2.3377
C2	1.5359		2.7293	2.3119	2.3119	1.3072	1.3051	1.3051
Cl3	1.7511	2.7293		2.5197	2.5197	3.8760	3.0340	3.0340
F4	1.3128	2.3119	2.5197		2.1315	2.6632	2.7085	3.4458
F5	1.3128	2.3119	2.5197	2.1315		2.6632	3.4458	2.7085
F6	2.3157	1.3072	3.8760	2.6632	2.6632		2.1250	2.1250
F7	2.3377	1.3051	3.0340	2.7085	3.4458	2.1250		2.1288
F8	2.3377	1.3051	3.0340	3.4458	2.7085	2.1250	2.1288

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.809	C1	C2	F7	110.485
C1	C2	F8	110.485	C2	C1	Cl3	112.099
C2	C1	F4	108.240	C2	C1	F5	108.240
Cl3	C1	F4	109.819	Cl3	C1	F5	109.819
F4	C1	F5	108.538	F6	C2	F7	108.869
F6	C2	F8	108.869	F7	C2	F8	109.288

All results from a given calculation for CF₃CF₂Cl (pentafluorochloroethane)

using model chemistry: HF/6-311G*

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	0.453
2	C	0.846
3	Cl	-0.030
4	F	-0.252
5	F	-0.252
6	F	-0.258
7	F	-0.253
8	F	-0.253

	x	y	z	Total
	0.432	0.075	0.000	0.439
CHELPG
AIM
ESP

	x	y	z
x	5.595	0.082	0.000
y	0.082	3.641	0.000
z	0.000	0.000	3.643

<r²>	245.256
(<r²>)^1/2	15.661

All results from a given calculation for CF3CF2Cl (pentafluorochloroethane)

using model chemistry: HF/6-311G*

States and conformations

All results from a given calculation for CF₃CF₂Cl (pentafluorochloroethane)