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	hartrees
Energy at 0K	-1035.534404
Energy at 298.15K	-1035.536836
HF Energy	-1035.534404
Nuclear repulsion energy	533.704145

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1346	1297	78.76
2	A'	1238	1192	280.30
3	A'	1134	1092	226.08
4	A'	973	937	304.81
5	A'	762	734	37.91
6	A'	650	626	14.89
7	A'	553	533	7.63
8	A'	437	421	0.07
9	A'	362	348	0.04
10	A'	313	301	1.63
11	A'	181	174	1.57
12	A"	1253	1207	359.30
13	A"	1200	1155	156.30
14	A"	594	572	0.96
15	A"	451	434	1.46
16	A"	333	321	0.02
17	A"	215	207	2.58
18	A"	60	58	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.089	-0.636	0.000
C2	-0.626	0.742	0.000
Cl3	1.848	-0.458	0.000
F4	-0.297	-1.313	1.085
F5	-0.297	-1.313	-1.085
F6	-1.944	0.544	0.000
F7	-0.297	1.438	1.084
F8	-0.297	1.438	-1.084

	C1	C2	Cl3	F4	F5	F6	F7	F8
C1		1.5522	1.7678	1.3357	1.3357	2.3505	2.3711	2.3711
C2	1.5522		2.7494	2.3471	2.3471	1.3327	1.3296	1.3296
Cl3	1.7678	2.7494		2.5508	2.5508	3.9219	3.0603	3.0603
F4	1.3357	2.3471	2.5508		2.1692	2.7093	2.7506	3.5028
F5	1.3357	2.3471	2.5508	2.1692		2.7093	3.5028	2.7506
F6	2.3505	1.3327	3.9219	2.7093	2.7093		2.1651	2.1651
F7	2.3711	1.3296	3.0603	2.7506	3.5028	2.1651		2.1686
F8	2.3711	1.3296	3.0603	3.5028	2.7506	2.1651	2.1686

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.894	C1	C2	F7	110.492
C1	C2	F8	110.492	C2	C1	Cl3	111.652
C2	C1	F4	108.497	C2	C1	F5	108.497
Cl3	C1	F4	109.770	Cl3	C1	F5	109.770
F4	C1	F5	108.589	F6	C2	F7	108.825
F6	C2	F8	108.825	F7	C2	F8	109.273

All results from a given calculation for CF₃CF₂Cl (pentafluorochloroethane)

using model chemistry: B3PW91/6-311G**

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	0.256
2	C	0.617
3	Cl	0.003
4	F	-0.170
5	F	-0.170
6	F	-0.183
7	F	-0.176
8	F	-0.176

	x	y	z	Total
	0.269	0.051	0.000	0.274
CHELPG
AIM
ESP

	x	y	z
x	6.279	0.084	0.000
y	0.084	4.105	0.000
z	0.000	0.000	4.088

<r²>	250.668
(<r²>)^1/2	15.832

All results from a given calculation for CF3CF2Cl (pentafluorochloroethane)

using model chemistry: B3PW91/6-311G**

States and conformations

All results from a given calculation for CF₃CF₂Cl (pentafluorochloroethane)