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	hartrees
Energy at 0K	-1032.694946
Energy at 298.15K	-1032.697841
HF Energy	-1032.694946
Nuclear repulsion energy	541.540815

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1510	1369	83.05
2	A'	1400	1269	270.11
3	A'	1267	1148	268.53
4	A'	1083	981	312.89
5	A'	840	761	40.53
6	A'	714	647	17.86
7	A'	612	555	8.70
8	A'	481	436	0.49
9	A'	400	362	0.06
10	A'	342	310	1.61
11	A'	198	179	1.39
12	A"	1414	1281	321.85
13	A"	1358	1231	193.59
14	A"	657	596	1.66
15	A"	497	451	2.13
16	A"	365	331	0.03
17	A"	240	217	2.40
18	A"	78	71	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.088	-0.631	0.000
C2	-0.618	0.741	0.000
Cl3	1.827	-0.472	0.000
F4	-0.297	-1.298	1.062
F5	-0.297	-1.298	-1.062
F6	-1.911	0.559	0.000
F7	-0.297	1.427	1.060
F8	-0.297	1.427	-1.060

	C1	C2	Cl3	F4	F5	F6	F7	F8
C1		1.5433	1.7466	1.3119	1.3119	2.3264	2.3469	2.3469
C2	1.5433		2.7297	2.3217	2.3217	1.3054	1.3032	1.3032
Cl3	1.7466	2.7297		2.5142	2.5142	3.8777	3.0398	3.0398
F4	1.3119	2.3217	2.5142		2.1245	2.6803	2.7250	3.4542
F5	1.3119	2.3217	2.5142	2.1245		2.6803	3.4542	2.7250
F6	2.3264	1.3054	3.8777	2.6803	2.6803		2.1174	2.1174
F7	2.3469	1.3032	3.0398	2.7250	3.4542	2.1174		2.1209
F8	2.3469	1.3032	3.0398	3.4542	2.7250	2.1174	2.1209

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.219	C1	C2	F7	110.792
C1	C2	F8	110.792	C2	C1	Cl3	111.999
C2	C1	F4	108.542	C2	C1	F5	108.542
Cl3	C1	F4	109.766	Cl3	C1	F5	109.766
F4	C1	F5	108.134	F6	C2	F7	108.528
F6	C2	F8	108.528	F7	C2	F8	108.923

All results from a given calculation for CF₃CF₂Cl (pentafluorochloroethane)

using model chemistry: HF/Def2TZVPP

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	0.490
2	C	0.648
3	Cl	-0.060
4	F	-0.209
5	F	-0.209
6	F	-0.219
7	F	-0.220
8	F	-0.220

	x	y	z	Total
	0.517	0.005	0.000	0.517
CHELPG
AIM
ESP

	x	y	z
x	6.251	-0.016	0.000
y	-0.016	4.768	0.000
z	0.000	0.000	4.757

<r²>	245.053
(<r²>)^1/2	15.654

All results from a given calculation for CF3CF2Cl (pentafluorochloroethane)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for CF₃CF₂Cl (pentafluorochloroethane)