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	hartrees
Energy at 0K	-1035.387150
Energy at 298.15K	-1035.389628
HF Energy	-1035.387150
Nuclear repulsion energy	536.116250

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1429	1358	74.73
2	A'	1329	1263	239.06
3	A'	1200	1141	215.82
4	A'	1016	966	274.54
5	A'	780	741	42.31
6	A'	657	625	18.39
7	A'	561	533	8.52
8	A'	445	423	0.19
9	A'	367	349	0.02
10	A'	317	302	1.45
11	A'	182	173	1.73
12	A"	1345	1278	315.54
13	A"	1296	1232	137.45
14	A"	606	576	1.17
15	A"	455	432	2.28
16	A"	333	317	0.06
17	A"	217	206	2.38
18	A"	55	52	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.088	-0.632	0.000
C2	-0.624	0.731	0.000
Cl3	1.841	-0.436	0.000
F4	-0.296	-1.305	1.085
F5	-0.296	-1.305	-1.085
F6	-1.937	0.521	0.000
F7	-0.296	1.423	1.084
F8	-0.296	1.423	-1.084

	C1	C2	Cl3	F4	F5	F6	F7	F8
C1		1.5384	1.7636	1.3327	1.3327	2.3309	2.3544	2.3544
C2	1.5384		2.7279	2.3301	2.3301	1.3298	1.3269	1.3269
Cl3	1.7636	2.7279		2.5486	2.5486	3.8978	3.0323	3.0323
F4	1.3327	2.3301	2.5486		2.1690	2.6842	2.7273	3.4842
F5	1.3327	2.3301	2.5486	2.1690		2.6842	3.4842	2.7273
F6	2.3309	1.3298	3.8978	2.6842	2.6842		2.1641	2.1641
F7	2.3544	1.3269	3.0323	2.7273	3.4842	2.1641		2.1675
F8	2.3544	1.3269	3.0323	3.4842	2.7273	2.1641	2.1675

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.499	C1	C2	F7	110.299
C1	C2	F8	110.299	C2	C1	Cl3	111.227
C2	C1	F4	108.293	C2	C1	F5	108.293
Cl3	C1	F4	110.016	Cl3	C1	F5	110.016
F4	C1	F5	108.938	F6	C2	F7	109.093
F6	C2	F8	109.093	F7	C2	F8	109.528

All results from a given calculation for CF₃CF₂Cl (pentafluorochloroethane)

using model chemistry: M06-2X/6-31G**

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	0.393
2	C	0.806
3	Cl	0.036
4	F	-0.242
5	F	-0.242
6	F	-0.257
7	F	-0.247
8	F	-0.247

	x	y	z	Total
	0.168	0.023	0.000	0.169
CHELPG
AIM
ESP

	x	y	z
x	6.081	0.055	0.000
y	0.055	4.135	0.000
z	0.000	0.000	4.148

<r²>	247.572
(<r²>)^1/2	15.734

All results from a given calculation for CF3CF2Cl (pentafluorochloroethane)

using model chemistry: M06-2X/6-31G**

States and conformations

All results from a given calculation for CF₃CF₂Cl (pentafluorochloroethane)