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	hartrees
Energy at 0K	-1030.265189
Energy at 298.15K	-1030.267324
HF Energy	-1030.265189
Nuclear repulsion energy	523.828744

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1306	1260	78.00
2	A'	1270	1225	186.50
3	A'	1136	1096	167.14
4	A'	903	872	223.71
5	A'	707	682	56.75
6	A'	608	587	21.35
7	A'	522	504	16.13
8	A'	376	363	1.90
9	A'	347	334	0.08
10	A'	297	287	1.88
11	A'	177	170	2.95
12	A"	1299	1254	314.28
13	A"	1244	1200	29.58
14	A"	568	548	1.48
15	A"	413	399	4.30
16	A"	293	283	0.82
17	A"	205	198	4.06
18	A"	63	61	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.046	-0.647	0.000
C2	-0.648	0.713	0.000
Cl3	1.903	-0.370	0.000
F4	-0.298	-1.346	1.117
F5	-0.298	-1.346	-1.117
F6	-2.000	0.517	0.000
F7	-0.298	1.414	1.111
F8	-0.298	1.414	-1.111

	C1	C2	Cl3	F4	F5	F6	F7	F8
C1		1.5275	1.8779	1.3612	1.3612	2.3546	2.3673	2.3673
C2	1.5275		2.7715	2.3682	2.3682	1.3668	1.3593	1.3593
Cl3	1.8779	2.7715		2.6545	2.6545	4.0033	3.0441	3.0441
F4	1.3612	2.3682	2.6545		2.2330	2.7593	2.7599	3.5468
F5	1.3612	2.3682	2.6545	2.2330		2.7593	3.5468	2.7599
F6	2.3546	1.3668	4.0033	2.7593	2.7593		2.2216	2.2216
F7	2.3673	1.3593	3.0441	2.7599	3.5468	2.2216		2.2223
F8	2.3673	1.3593	3.0441	3.5468	2.7599	2.2216	2.2223

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.762	C1	C2	F7	110.041
C1	C2	F8	110.041	C2	C1	Cl3	108.516
C2	C1	F4	110.002	C2	C1	F5	110.002
Cl3	C1	F4	109.032	Cl3	C1	F5	109.032
F4	C1	F5	110.222	F6	C2	F7	109.161
F6	C2	F8	109.161	F7	C2	F8	109.651

All results from a given calculation for CF₃CF₂Cl (pentafluorochloroethane)

using model chemistry: B3LYP/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	0.324
2	C	0.836
3	Cl	0.061
4	F	-0.232
5	F	-0.232
6	F	-0.256
7	F	-0.251
8	F	-0.251

	x	y	z	Total
	-0.539	-0.034	0.000	0.540
CHELPG
AIM
ESP

	x	y	z
x	5.901	0.344	0.000
y	0.344	3.126	0.000
z	0.000	0.000	3.399

<r²>	257.661
(<r²>)^1/2	16.052

All results from a given calculation for CF3CF2Cl (pentafluorochloroethane)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for CF₃CF₂Cl (pentafluorochloroethane)