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	hartrees
Energy at 0K	-1022.433587
Energy at 298.15K	-1022.434906
HF Energy	-1022.433587
Nuclear repulsion energy	508.839359

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1341	1184	63.45
2	A'	1259	1111	104.27
3	A'	1132	1000	100.29
4	A'	914	807	142.33
5	A'	714	631	45.82
6	A'	599	529	30.55
7	A'	496	438	9.56
8	A'	400	353	0.54
9	A'	310	274	0.01
10	A'	257	227	1.01
11	A'	134	118	1.64
12	A"	1389	1226	9.61
13	A"	1347	1190	193.96
14	A"	533	471	0.77
15	A"	393	347	4.66
16	A"	282	249	0.93
17	A"	160	142	1.11
18	A"	21	19	0.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.047	-0.716	0.000
C2	-0.670	0.789	0.000
Cl3	1.924	-0.416	0.000
F4	-0.292	-1.429	1.121
F5	-0.292	-1.429	-1.121
F6	-2.050	0.616	0.000
F7	-0.292	1.489	1.133
F8	-0.292	1.489	-1.133

	C1	C2	Cl3	F4	F5	F6	F7	F8
C1		1.6675	1.9009	1.3714	1.3714	2.4841	2.5026	2.5026
C2	1.6675		2.8597	2.5144	2.5144	1.3909	1.3845	1.3845
Cl3	1.9009	2.8597		2.6823	2.6823	4.1053	3.1341	3.1341
F4	1.3714	2.5144	2.6823		2.2429	2.9206	2.9182	3.6879
F5	1.3714	2.5144	2.6823	2.2429		2.9206	3.6879	2.9182
F6	2.4841	1.3909	4.1053	2.9206	2.9206		2.2664	2.2664
F7	2.5026	1.3845	3.1341	2.9182	3.6879	2.2664		2.2669
F8	2.5026	1.3845	3.1341	3.6879	2.9182	2.2664	2.2669

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.288	C1	C2	F7	109.822
C1	C2	F8	109.822	C2	C1	Cl3	106.346
C2	C1	F4	111.297	C2	C1	F5	111.297
Cl3	C1	F4	109.038	Cl3	C1	F5	109.038
F4	C1	F5	109.724	F6	C2	F7	109.488
F6	C2	F8	109.488	F7	C2	F8	109.908

All results from a given calculation for CF₃CF₂Cl (pentafluorochloroethane)

using model chemistry: B1B95/STO-3G

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	0.240
2	C	0.308
3	Cl	-0.199
4	F	-0.052
5	F	-0.052
6	F	-0.087
7	F	-0.080
8	F	-0.080

	x	y	z	Total
	-2.000	-0.153	0.000	2.005
CHELPG
AIM
ESP

	x	y	z
x	4.282	0.183	0.000
y	0.183	2.385	0.000
z	0.000	0.000	2.413

<r²>	269.473
(<r²>)^1/2	16.416

All results from a given calculation for CF3CF2Cl (pentafluorochloroethane)

using model chemistry: B1B95/STO-3G

States and conformations

All results from a given calculation for CF₃CF₂Cl (pentafluorochloroethane)