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	hartrees
Energy at 0K	-1032.456476
Energy at 298.15K	-1032.459341
HF Energy	-1032.456476
Nuclear repulsion energy	540.738894

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1542	1400	86.73
2	A'	1405	1276	307.61
3	A'	1261	1145	300.25
4	A'	1080	981	344.02
5	A'	831	755	42.02
6	A'	707	642	19.52
7	A'	607	551	9.86
8	A'	478	434	0.77
9	A'	397	361	0.05
10	A'	342	311	1.77
11	A'	198	180	2.10
12	A"	1419	1288	392.17
13	A"	1360	1235	206.76
14	A"	652	592	1.98
15	A"	493	447	3.06
16	A"	363	330	0.10
17	A"	235	213	3.67
18	A"	74	67	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.086	-0.627	0.000
C2	-0.621	0.734	0.000
Cl3	1.833	-0.454	0.000
F4	-0.297	-1.294	1.069
F5	-0.297	-1.294	-1.069
F6	-1.917	0.538	0.000
F7	-0.297	1.418	1.067
F8	-0.297	1.418	-1.067

	C1	C2	Cl3	F4	F5	F6	F7	F8
C1		1.5329	1.7550	1.3166	1.3166	2.3166	2.3381	2.3381
C2	1.5329		2.7256	2.3144	2.3144	1.3108	1.3083	1.3083
Cl3	1.7550	2.7256		2.5262	2.5262	3.8782	3.0297	3.0297
F4	1.3166	2.3144	2.5262		2.1371	2.6681	2.7119	3.4518
F5	1.3166	2.3144	2.5262	2.1371		2.6681	3.4518	2.7119
F6	2.3166	1.3108	3.8782	2.6681	2.6681		2.1300	2.1300
F7	2.3381	1.3083	3.0297	2.7119	3.4518	2.1300		2.1339
F8	2.3381	1.3083	3.0297	3.4518	2.7119	2.1300	2.1339

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.855	C1	C2	F7	110.505
C1	C2	F8	110.505	C2	C1	Cl3	111.811
C2	C1	F4	108.386	C2	C1	F5	108.386
Cl3	C1	F4	109.839	Cl3	C1	F5	109.839
F4	C1	F5	108.502	F6	C2	F7	108.833
F6	C2	F8	108.833	F7	C2	F8	109.270

All results from a given calculation for CF₃CF₂Cl (pentafluorochloroethane)

using model chemistry: HF/cc-pVDZ

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	0.437
2	C	0.788
3	Cl	-0.052
4	F	-0.233
5	F	-0.233
6	F	-0.239
7	F	-0.234
8	F	-0.234

	x	y	z	Total
	0.433	0.035	0.000	0.434
CHELPG
AIM
ESP

	x	y	z
x	5.388	0.096	0.000
y	0.096	3.578	0.000
z	0.000	0.000	3.622

<r²>	245.466
(<r²>)^1/2	15.667

All results from a given calculation for CF3CF2Cl (pentafluorochloroethane)

using model chemistry: HF/cc-pVDZ

States and conformations

All results from a given calculation for CF₃CF₂Cl (pentafluorochloroethane)