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	hartrees
Energy at 0K	-1035.059165
Energy at 298.15K	-1035.061369
HF Energy	-1035.059165
Nuclear repulsion energy	528.463651

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1274	1263	72.58
2	A'	1167	1157	276.40
3	A'	1077	1067	196.57
4	A'	919	911	297.93
5	A'	727	721	37.19
6	A'	624	618	12.48
7	A'	528	523	7.03
8	A'	414	410	0.85
9	A'	347	343	0.05
10	A'	300	297	1.70
11	A'	174	172	1.45
12	A"	1184	1173	355.45
13	A"	1134	1124	135.59
14	A"	567	562	0.61
15	A"	431	427	1.04
16	A"	318	315	0.01
17	A"	206	204	2.30
18	A"	54	53	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.087	-0.641	0.000
C2	-0.631	0.747	0.000
Cl3	1.865	-0.457	0.000
F4	-0.299	-1.327	1.096
F5	-0.299	-1.327	-1.096
F6	-1.965	0.547	0.000
F7	-0.299	1.450	1.096
F8	-0.299	1.450	-1.096

	C1	C2	Cl3	F4	F5	F6	F7	F8
C1		1.5621	1.7872	1.3494	1.3494	2.3709	2.3919	2.3919
C2	1.5621		2.7711	2.3688	2.3688	1.3485	1.3445	1.3445
Cl3	1.7872	2.7711		2.5763	2.5763	3.9592	3.0853	3.0853
F4	1.3494	2.3688	2.5763		2.1922	2.7369	2.7768	3.5381
F5	1.3494	2.3688	2.5763	2.1922		2.7369	3.5381	2.7768
F6	2.3709	1.3485	3.9592	2.7369	2.7369		2.1895	2.1895
F7	2.3919	1.3445	3.0853	2.7768	3.5381	2.1895		2.1929
F8	2.3919	1.3445	3.0853	3.5381	2.7768	2.1895	2.1929

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.871	C1	C2	F7	110.535
C1	C2	F8	110.535	C2	C1	Cl3	111.480
C2	C1	F4	108.681	C2	C1	F5	108.681
Cl3	C1	F4	109.652	Cl3	C1	F5	109.652
F4	C1	F5	108.639	F6	C2	F7	108.793
F6	C2	F8	108.793	F7	C2	F8	109.273

All results from a given calculation for CF₃CF₂Cl (pentafluorochloroethane)

using model chemistry: PBEPBE/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	0.198
2	C	0.536
3	Cl	0.000
4	F	-0.141
5	F	-0.141
6	F	-0.156
7	F	-0.148
8	F	-0.148

	x	y	z	Total
	0.109	0.038	0.000	0.116
CHELPG
AIM
ESP

	x	y	z
x	6.681	0.077	0.000
y	0.077	4.338	0.000
z	0.000	0.000	4.309

<r²>	254.936
(<r²>)^1/2	15.967

All results from a given calculation for CF3CF2Cl (pentafluorochloroethane)

using model chemistry: PBEPBE/6-311G**

States and conformations

All results from a given calculation for CF₃CF₂Cl (pentafluorochloroethane)