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	hartrees
Energy at 0K	-1035.233206
Energy at 298.15K	-1035.235705
HF Energy	-1035.233206
Nuclear repulsion energy	535.809199

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1366	1313	69.00
2	A'	1252	1203	269.69
3	A'	1149	1105	193.27
4	A'	985	946	266.71
5	A'	772	742	34.71
6	A'	657	631	13.97
7	A'	559	537	6.62
8	A'	442	424	0.02
9	A'	365	351	0.04
10	A'	315	303	1.38
11	A'	181	174	1.09
12	A"	1268	1219	336.13
13	A"	1217	1169	127.46
14	A"	600	577	0.88
15	A"	454	437	1.30
16	A"	333	320	0.02
17	A"	219	210	1.90
18	A"	69	66	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.088	-0.638	0.000
C2	-0.624	0.738	0.000
Cl3	1.837	-0.444	0.000
F4	-0.294	-1.314	1.081
F5	-0.294	-1.314	-1.081
F6	-1.938	0.542	0.000
F7	-0.294	1.429	1.081
F8	-0.294	1.429	-1.081

	C1	C2	Cl3	F4	F5	F6	F7	F8
C1		1.5487	1.7599	1.3306	1.3306	2.3437	2.3632	2.3632
C2	1.5487		2.7296	2.3421	2.3421	1.3282	1.3247	1.3247
Cl3	1.7599	2.7296		2.5426	2.5426	3.9009	3.0353	3.0353
F4	1.3306	2.3421	2.5426		2.1617	2.7042	2.7425	3.4920
F5	1.3306	2.3421	2.5426	2.1617		2.7042	3.4920	2.7425
F6	2.3437	1.3282	3.9009	2.7042	2.7042		2.1582	2.1582
F7	2.3632	1.3247	3.0353	2.7425	3.4920	2.1582		2.1616
F8	2.3632	1.3247	3.0353	3.4920	2.7425	2.1582	2.1616

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.866	C1	C2	F7	110.416
C1	C2	F8	110.416	C2	C1	Cl3	111.017
C2	C1	F4	108.628	C2	C1	F5	108.628
Cl3	C1	F4	109.936	Cl3	C1	F5	109.936
F4	C1	F5	108.642	F6	C2	F7	108.880
F6	C2	F8	108.880	F7	C2	F8	109.347

All results from a given calculation for CF₃CF₂Cl (pentafluorochloroethane)

using model chemistry: HSEh1PBE/cc-pVTZ

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	0.308
2	C	0.447
3	Cl	-0.086
4	F	-0.131
5	F	-0.131
6	F	-0.137
7	F	-0.135
8	F	-0.135

	x	y	z	Total
	0.343	-0.019	0.000	0.343
CHELPG
AIM
ESP

	x	y	z
x	6.737	0.006	0.000
y	0.006	5.011	0.000
z	0.000	0.000	4.928

<r²>	248.450
(<r²>)^1/2	15.762

All results from a given calculation for CF3CF2Cl (pentafluorochloroethane)

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

All results from a given calculation for CF₃CF₂Cl (pentafluorochloroethane)