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	hartrees
Energy at 0K	-1035.609090
Energy at 298.15K	-1035.611542
HF Energy	-1035.609090
Nuclear repulsion energy	534.289607

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1344	1292	70.15
2	A'	1234	1187	269.49
3	A'	1135	1091	191.66
4	A'	971	933	268.24
5	A'	765	735	35.05
6	A'	652	627	13.29
7	A'	554	533	6.68
8	A'	436	419	0.06
9	A'	362	348	0.04
10	A'	311	299	1.41
11	A'	179	172	1.06
12	A"	1250	1202	334.38
13	A"	1199	1153	130.39
14	A"	595	572	0.83
15	A"	451	433	1.22
16	A"	330	317	0.02
17	A"	217	209	1.87
18	A"	68	66	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.087	-0.640	0.000
C2	-0.626	0.741	0.000
Cl3	1.843	-0.449	0.000
F4	-0.295	-1.317	1.083
F5	-0.295	-1.317	-1.083
F6	-1.943	0.547	0.000
F7	-0.295	1.434	1.083
F8	-0.295	1.434	-1.083

	C1	C2	Cl3	F4	F5	F6	F7	F8
C1		1.5538	1.7658	1.3335	1.3335	2.3511	2.3705	2.3705
C2	1.5538		2.7401	2.3493	2.3493	1.3313	1.3278	1.3278
Cl3	1.7658	2.7401		2.5488	2.5488	3.9140	3.0473	3.0473
F4	1.3335	2.3493	2.5488		2.1660	2.7135	2.7515	3.5018
F5	1.3335	2.3493	2.5488	2.1660		2.7135	3.5018	2.7515
F6	2.3511	1.3313	3.9140	2.7135	2.7135		2.1625	2.1625
F7	2.3705	1.3278	3.0473	2.7515	3.5018	2.1625		2.1661
F8	2.3705	1.3278	3.0473	3.5018	2.7515	2.1625	2.1661

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.914	C1	C2	F7	110.456
C1	C2	F8	110.456	C2	C1	Cl3	111.100
C2	C1	F4	108.673	C2	C1	F5	108.673
Cl3	C1	F4	109.861	Cl3	C1	F5	109.861
F4	C1	F5	108.619	F6	C2	F7	108.834
F6	C2	F8	108.834	F7	C2	F8	109.309

All results from a given calculation for CF₃CF₂Cl (pentafluorochloroethane)

using model chemistry: B3PW91/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	0.312
2	C	0.455
3	Cl	-0.086
4	F	-0.133
5	F	-0.133
6	F	-0.140
7	F	-0.138
8	F	-0.138

	x	y	z	Total
	0.332	-0.021	0.000	0.332
CHELPG
AIM
ESP

	x	y	z
x	6.811	0.001	0.000
y	0.001	5.052	0.000
z	0.000	0.000	4.967

<r²>	249.787
(<r²>)^1/2	15.805

All results from a given calculation for CF3CF2Cl (pentafluorochloroethane)

using model chemistry: B3PW91/cc-pVTZ

States and conformations

All results from a given calculation for CF₃CF₂Cl (pentafluorochloroethane)