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	hartrees
Energy at 0K	-147.017414
Energy at 298.15K	-147.019398
HF Energy	-147.017414
Nuclear repulsion energy	241.332407

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1252	1221	53.12
2	A'	1120	1091	203.86
3	A'	1032	1006	194.89
4	A'	905	882	253.58
5	A'	676	659	26.90
6	A'	574	559	21.33
7	A'	490	478	8.33
8	A'	398	388	1.71
9	A'	328	319	0.02
10	A'	288	281	1.53
11	A'	168	164	2.14
12	A"	1128	1099	273.21
13	A"	1080	1053	134.28
14	A"	535	521	1.11
15	A"	402	392	3.23
16	A"	298	290	0.07
17	A"	204	199	3.96
18	A"	55	54	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.098	-0.641	0.000
C2	-0.647	0.744	0.000
Cl3	1.922	-0.457	0.000
F4	-0.310	-1.360	1.132
F5	-0.310	-1.360	-1.132
F6	-2.027	0.547	0.000
F7	-0.310	1.484	1.131
F8	-0.310	1.484	-1.131

	C1	C2	Cl3	F4	F5	F6	F7	F8
C1		1.5722	1.8338	1.4016	1.4016	2.4340	2.4412	2.4412
C2	1.5722		2.8354	2.4130	2.4130	1.3942	1.3930	1.3930
Cl3	1.8338	2.8354		2.6606	2.6606	4.0744	3.1662	3.1662
F4	1.4016	2.4130	2.6606		2.2640	2.8049	2.8439	3.6346
F5	1.4016	2.4130	2.6606	2.2640		2.8049	3.6346	2.8439
F6	2.4340	1.3942	4.0744	2.8049	2.8049		2.2597	2.2597
F7	2.4412	1.3930	3.1662	2.8439	3.6346	2.2597		2.2626
F8	2.4412	1.3930	3.1662	3.6346	2.8439	2.2597	2.2626

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	110.131	C1	C2	F7	110.684
C1	C2	F8	110.684	C2	C1	Cl3	112.482
C2	C1	F4	108.330	C2	C1	F5	108.330
Cl3	C1	F4	109.917	Cl3	C1	F5	109.917
F4	C1	F5	107.730	F6	C2	F7	108.333
F6	C2	F8	108.333	F7	C2	F8	108.602

All results from a given calculation for CF₃CF₂Cl (pentafluorochloroethane)

using model chemistry: B3LYP/CEP-121G

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	-0.039
2	C	0.364
3	Cl	0.199
4	F	-0.106
5	F	-0.106
6	F	-0.103
7	F	-0.105
8	F	-0.105

	x	y	z	Total
	1.010	0.007	0.000	1.010
CHELPG
AIM
ESP

	x	y	z
x	6.766	0.264	0.000
y	0.264	4.305	0.000
z	0.000	0.000	4.461

<r²>	190.638
(<r²>)^1/2	13.807

All results from a given calculation for CF3CF2Cl (pentafluorochloroethane)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for CF₃CF₂Cl (pentafluorochloroethane)