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	hartrees
Energy at 0K	-1035.171609
Energy at 298.15K	-1035.173779
HF Energy	-1035.171609
Nuclear repulsion energy	522.309553

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1322	1267	58.63
2	A'	1221	1169	202.09
3	A'	1104	1058	177.47
4	A'	939	899	253.09
5	A'	709	679	39.21
6	A'	602	577	22.44
7	A'	514	492	12.81
8	A'	409	391	0.26
9	A'	345	330	0.04
10	A'	302	290	1.66
11	A'	176	169	2.30
12	A"	1236	1183	276.63
13	A"	1185	1135	103.58
14	A"	566	542	1.26
15	A"	420	402	4.13
16	A"	312	298	0.15
17	A"	209	200	3.80
18	A"	61	58	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.082	-0.629	0.000
C2	-0.638	0.726	0.000
Cl3	1.893	-0.433	0.000
F4	-0.301	-1.334	1.120
F5	-0.301	-1.334	-1.120
F6	-1.998	0.525	0.000
F7	-0.301	1.448	1.117
F8	-0.301	1.448	-1.117

	C1	C2	Cl3	F4	F5	F6	F7	F8
C1		1.5342	1.8215	1.3777	1.3777	2.3788	2.3893	2.3893
C2	1.5342		2.7833	2.3683	2.3683	1.3750	1.3723	1.3723
Cl3	1.8215	2.7833		2.6230	2.6230	4.0071	3.0980	3.0980
F4	1.3777	2.3683	2.6230		2.2407	2.7547	2.7815	3.5697
F5	1.3777	2.3683	2.6230	2.2407		2.7547	3.5697	2.7815
F6	2.3788	1.3750	4.0071	2.7547	2.7547		2.2317	2.2317
F7	2.3893	1.3723	3.0980	2.7815	3.5697	2.2317		2.2341
F8	2.3893	1.3723	3.0980	3.5697	2.7815	2.2317	2.2341

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.584	C1	C2	F7	110.461
C1	C2	F8	110.461	C2	C1	Cl3	111.794
C2	C1	F4	108.724	C2	C1	F5	108.724
Cl3	C1	F4	109.365	Cl3	C1	F5	109.365
F4	C1	F5	108.819	F6	C2	F7	108.653
F6	C2	F8	108.653	F7	C2	F8	108.983

All results from a given calculation for CF₃CF₂Cl (pentafluorochloroethane)

using model chemistry: B3PW91/6-31G

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	0.250
2	C	0.800
3	Cl	0.173
4	F	-0.239
5	F	-0.239
6	F	-0.250
7	F	-0.247
8	F	-0.247

	x	y	z	Total
	0.471	0.021	0.000	0.472
CHELPG
AIM
ESP

	x	y	z
x	6.080	0.268	0.000
y	0.268	3.560	0.000
z	0.000	0.000	3.908

<r²>	259.750
(<r²>)^1/2	16.117

All results from a given calculation for CF3CF2Cl (pentafluorochloroethane)

using model chemistry: B3PW91/6-31G

States and conformations

All results from a given calculation for CF₃CF₂Cl (pentafluorochloroethane)