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	hartrees
Energy at 0K	-1035.364292
Energy at 298.15K	-1035.366480
HF Energy	-1035.364292
Nuclear repulsion energy	527.015323

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1268	1246	67.17
2	A'	1157	1137	275.66
3	A'	1066	1048	205.64
4	A'	917	901	288.85
5	A'	721	709	31.68
6	A'	617	606	11.71
7	A'	523	514	6.45
8	A'	412	405	0.50
9	A'	345	339	0.07
10	A'	301	296	1.34
11	A'	177	174	1.03
12	A"	1169	1149	350.63
13	A"	1118	1099	145.11
14	A"	563	553	0.56
15	A"	429	422	0.80
16	A"	318	313	0.00
17	A"	212	208	1.71
18	A"	63	62	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.093	-0.643	0.000
C2	-0.633	0.750	0.000
Cl3	1.865	-0.462	0.000
F4	-0.298	-1.333	1.099
F5	-0.298	-1.333	-1.099
F6	-1.970	0.556	0.000
F7	-0.298	1.457	1.099
F8	-0.298	1.457	-1.099

	C1	C2	Cl3	F4	F5	F6	F7	F8
C1		1.5709	1.7812	1.3550	1.3550	2.3863	2.4022	2.4022
C2	1.5709		2.7763	2.3788	2.3788	1.3515	1.3489	1.3489
Cl3	1.7812	2.7763		2.5775	2.5775	3.9680	3.0933	3.0933
F4	1.3550	2.3788	2.5775		2.1978	2.7517	2.7897	3.5516
F5	1.3550	2.3788	2.5775	2.1978		2.7517	3.5516	2.7897
F6	2.3863	1.3515	3.9680	2.7517	2.7517		2.1946	2.1946
F7	2.4022	1.3489	3.0933	2.7897	3.5516	2.1946		2.1982
F8	2.4022	1.3489	3.0933	3.5516	2.7897	2.1946	2.1982

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.846	C1	C2	F7	110.481
C1	C2	F8	110.481	C2	C1	Cl3	111.577
C2	C1	F4	108.709	C2	C1	F5	108.709
Cl3	C1	F4	109.552	Cl3	C1	F5	109.552
F4	C1	F5	108.687	F6	C2	F7	108.857
F6	C2	F8	108.857	F7	C2	F8	109.282

All results from a given calculation for CF₃CF₂Cl (pentafluorochloroethane)

using model chemistry: B97D3/6-31+G**

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	0.187
2	C	0.796
3	Cl	0.170
4	F	-0.191
5	F	-0.191
6	F	-0.269
7	F	-0.251
8	F	-0.251

	x	y	z	Total
	0.490	0.003	0.000	0.490
CHELPG
AIM
ESP

	x	y	z
x	7.594	-0.020	0.000
y	-0.020	5.766	0.000
z	0.000	0.000	5.761

<r²>	256.420
(<r²>)^1/2	16.013

All results from a given calculation for CF3CF2Cl (pentafluorochloroethane)

using model chemistry: B97D3/6-31+G**

States and conformations

All results from a given calculation for CF₃CF₂Cl (pentafluorochloroethane)