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	hartrees
Energy at 0K	-1035.877091
Energy at 298.15K	-1035.879502
HF Energy	-1035.877091
Nuclear repulsion energy	532.332967

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1328	1283	69.62
2	A'	1213	1173	264.11
3	A'	1120	1082	187.97
4	A'	957	925	271.15
5	A'	756	731	35.34
6	A'	646	624	12.65
7	A'	549	530	6.92
8	A'	428	414	0.15
9	A'	360	348	0.05
10	A'	310	300	1.56
11	A'	180	174	1.11
12	A"	1229	1188	322.08
13	A"	1177	1138	137.38
14	A"	590	571	0.79
15	A"	447	432	1.20
16	A"	328	317	0.02
17	A"	218	211	1.98
18	A"	67	65	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.087	-0.639	0.000
C2	-0.628	0.742	0.000
Cl3	1.854	-0.452	0.000
F4	-0.298	-1.320	1.086
F5	-0.298	-1.320	-1.086
F6	-1.950	0.547	0.000
F7	-0.298	1.439	1.086
F8	-0.298	1.439	-1.086

	C1	C2	Cl3	F4	F5	F6	F7	F8
C1		1.5555	1.7767	1.3381	1.3381	2.3567	2.3763	2.3763
C2	1.5555		2.7546	2.3538	2.3538	1.3360	1.3323	1.3323
Cl3	1.7767	2.7546		2.5611	2.5611	3.9326	3.0636	3.0636
F4	1.3381	2.3538	2.5611		2.1724	2.7190	2.7587	3.5114
F5	1.3381	2.3538	2.5611	2.1724		2.7190	3.5114	2.7587
F6	2.3567	1.3360	3.9326	2.7190	2.7190		2.1695	2.1695
F7	2.3763	1.3323	3.0636	2.7587	3.5114	2.1695		2.1727
F8	2.3763	1.3323	3.0636	3.5114	2.7587	2.1695	2.1727

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.948	C1	C2	F7	110.508
C1	C2	F8	110.508	C2	C1	Cl3	111.337
C2	C1	F4	108.637	C2	C1	F5	108.637
Cl3	C1	F4	109.817	Cl3	C1	F5	109.817
F4	C1	F5	108.535	F6	C2	F7	108.794
F6	C2	F8	108.794	F7	C2	F8	109.248

All results from a given calculation for CF₃CF₂Cl (pentafluorochloroethane)

using model chemistry: B3LYP/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	0.334
2	C	0.483
3	Cl	-0.086
4	F	-0.143
5	F	-0.143
6	F	-0.149
7	F	-0.148
8	F	-0.148

	x	y	z	Total
	0.376	-0.023	0.000	0.377
CHELPG
AIM
ESP

	x	y	z
x	6.877	0.001	0.000
y	0.001	5.071	0.000
z	0.000	0.000	4.984

<r²>	251.744
(<r²>)^1/2	15.866

All results from a given calculation for CF3CF2Cl (pentafluorochloroethane)

using model chemistry: B3LYP/cc-pVTZ

States and conformations

All results from a given calculation for CF₃CF₂Cl (pentafluorochloroethane)