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	hartrees
Energy at 0K	-1035.871846
Energy at 298.15K	-1035.874259
HF Energy	-1035.871846
Nuclear repulsion energy	530.956002

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1312	1267	73.27
2	A'	1205	1164	271.91
3	A'	1114	1076	216.31
4	A'	956	923	286.83
5	A'	755	729	33.58
6	A'	646	624	13.31
7	A'	550	531	7.18
8	A'	429	414	0.12
9	A'	360	348	0.06
10	A'	311	300	1.72
11	A'	182	176	1.41
12	A"	1220	1178	327.31
13	A"	1170	1129	172.10
14	A"	590	570	0.82
15	A"	448	433	1.26
16	A"	329	318	0.02
17	A"	223	215	2.52
18	A"	66	64	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.086	-0.642	0.000
C2	-0.632	0.745	0.000
Cl3	1.861	-0.455	0.000
F4	-0.299	-1.323	1.088
F5	-0.299	-1.323	-1.088
F6	-1.955	0.552	0.000
F7	-0.299	1.443	1.088
F8	-0.299	1.443	-1.088

	C1	C2	Cl3	F4	F5	F6	F7	F8
C1		1.5625	1.7848	1.3396	1.3396	2.3649	2.3831	2.3831
C2	1.5625		2.7669	2.3604	2.3604	1.3373	1.3341	1.3341
Cl3	1.7848	2.7669		2.5697	2.5697	3.9467	3.0744	3.0744
F4	1.3396	2.3604	2.5697		2.1751	2.7275	2.7657	3.5186
F5	1.3396	2.3604	2.5697	2.1751		2.7275	3.5186	2.7657
F6	2.3649	1.3373	3.9467	2.7275	2.7275		2.1721	2.1721
F7	2.3831	1.3341	3.0744	2.7657	3.5186	2.1721		2.1754
F8	2.3831	1.3341	3.0744	3.5186	2.7657	2.1721	2.1754

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.032	C1	C2	F7	110.470
C1	C2	F8	110.470	C2	C1	Cl3	111.327
C2	C1	F4	108.606	C2	C1	F5	108.606
Cl3	C1	F4	109.844	Cl3	C1	F5	109.844
F4	C1	F5	108.553	F6	C2	F7	108.799
F6	C2	F8	108.799	F7	C2	F8	109.233

All results from a given calculation for CF₃CF₂Cl (pentafluorochloroethane)

using model chemistry: B3LYP/TZVP

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	0.241
2	C	0.404
3	Cl	-0.006
4	F	-0.122
5	F	-0.122
6	F	-0.134
7	F	-0.130
8	F	-0.130

	x	y	z	Total
	0.534	0.002	0.000	0.534
CHELPG
AIM
ESP

	x	y	z
x	6.766	0.065	0.000
y	0.065	4.885	0.000
z	0.000	0.000	4.899

<r²>	253.581
(<r²>)^1/2	15.924

All results from a given calculation for CF3CF2Cl (pentafluorochloroethane)

using model chemistry: B3LYP/TZVP

States and conformations

All results from a given calculation for CF₃CF₂Cl (pentafluorochloroethane)