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	hartrees
Energy at 0K	-1035.598763
Energy at 298.15K	-1035.601294
HF Energy	-1035.598763
Nuclear repulsion energy	536.412443

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1407	1407	82.74
2	A'	1293	1293	282.58
3	A'	1176	1176	233.57
4	A'	1005	1005	296.92
5	A'	780	780	42.45
6	A'	660	660	18.38
7	A'	564	564	8.66
8	A'	447	447	0.22
9	A'	370	370	0.03
10	A'	319	319	1.74
11	A'	183	183	2.03
12	A"	1308	1308	369.29
13	A"	1256	1256	146.05
14	A"	606	606	1.45
15	A"	458	458	2.09
16	A"	338	338	0.02
17	A"	223	223	3.06
18	A"	58	58	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.090	-0.632	0.000
C2	-0.624	0.734	0.000
Cl3	1.840	-0.444	0.000
F4	-0.296	-1.305	1.082
F5	-0.296	-1.305	-1.082
F6	-1.935	0.529	0.000
F7	-0.296	1.425	1.081
F8	-0.296	1.425	-1.081

	C1	C2	Cl3	F4	F5	F6	F7	F8
C1		1.5414	1.7604	1.3309	1.3309	2.3344	2.3562	2.3562
C2	1.5414		2.7307	2.3312	2.3312	1.3272	1.3245	1.3245
Cl3	1.7604	2.7307		2.5446	2.5446	3.8984	3.0372	3.0372
F4	1.3309	2.3312	2.5446		2.1632	2.6871	2.7304	3.4831
F5	1.3309	2.3312	2.5446	2.1632		2.6871	3.4831	2.7304
F6	2.3344	1.3272	3.8984	2.6871	2.6871		2.1582	2.1582
F7	2.3562	1.3245	3.0372	2.7304	3.4831	2.1582		2.1622
F8	2.3562	1.3245	3.0372	3.4831	2.7304	2.1582	2.1622

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.706	C1	C2	F7	110.377
C1	C2	F8	110.377	C2	C1	Cl3	111.421
C2	C1	F4	108.286	C2	C1	F5	108.286
Cl3	C1	F4	110.030	Cl3	C1	F5	110.030
F4	C1	F5	108.717	F6	C2	F7	108.961
F6	C2	F8	108.961	F7	C2	F8	109.427

All results from a given calculation for CF₃CF₂Cl (pentafluorochloroethane)

using model chemistry: M06-2X/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	0.267
2	C	0.646
3	Cl	0.021
4	F	-0.182
5	F	-0.182
6	F	-0.194
7	F	-0.188
8	F	-0.188

	x	y	z	Total
	0.371	0.057	0.000	0.375
CHELPG
AIM
ESP

	x	y	z
x	6.132	0.121	0.000
y	0.121	3.978	0.000
z	0.000	0.000	3.984

<r²>	248.348
(<r²>)^1/2	15.759

All results from a given calculation for CF3CF2Cl (pentafluorochloroethane)

using model chemistry: M06-2X/6-311G**

States and conformations

All results from a given calculation for CF₃CF₂Cl (pentafluorochloroethane)