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	hartrees
Energy at 0K	-1022.485953
Energy at 298.15K	-1022.487485
HF Energy	-1022.485953
Nuclear repulsion energy	511.798189

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1398	1398	59.26
2	A'	1297	1297	82.24
3	A'	1175	1175	105.01
4	A'	960	960	144.63
5	A'	735	735	41.26
6	A'	611	611	32.14
7	A'	513	513	9.67
8	A'	415	415	0.06
9	A'	321	321	0.00
10	A'	267	267	0.74
11	A'	134	134	1.82
12	A"	1437	1437	0.10
13	A"	1398	1398	182.95
14	A"	549	549	0.99
15	A"	404	404	5.02
16	A"	296	296	1.04
17	A"	172	172	1.45
18	A"	54	54	0.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.051	-0.712	0.000
C2	-0.664	0.781	0.000
Cl3	1.904	-0.403	0.000
F4	-0.287	-1.424	1.120
F5	-0.287	-1.424	-1.120
F6	-2.039	0.608	0.000
F7	-0.287	1.479	1.129
F8	-0.287	1.479	-1.129

	C1	C2	Cl3	F4	F5	F6	F7	F8
C1		1.6556	1.8785	1.3694	1.3694	2.4717	2.4880	2.4880
C2	1.6556		2.8279	2.5018	2.5018	1.3854	1.3801	1.3801
Cl3	1.8785	2.8279		2.6638	2.6638	4.0701	3.1012	3.1012
F4	1.3694	2.5018	2.6638		2.2396	2.9072	2.9029	3.6724
F5	1.3694	2.5018	2.6638	2.2396		2.9072	3.6724	2.9029
F6	2.4717	1.3854	4.0701	2.9072	2.9072		2.2589	2.2589
F7	2.4880	1.3801	3.1012	2.9029	3.6724	2.2589		2.2589
F8	2.4880	1.3801	3.1012	3.6724	2.9029	2.2589	2.2589

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.407	C1	C2	F7	109.751
C1	C2	F8	109.751	C2	C1	Cl3	106.122
C2	C1	F4	111.245	C2	C1	F5	111.245
Cl3	C1	F4	109.204	Cl3	C1	F5	109.204
F4	C1	F5	109.725	F6	C2	F7	109.532
F6	C2	F8	109.532	F7	C2	F8	109.846

All results from a given calculation for CF₃CF₂Cl (pentafluorochloroethane)

using model chemistry: M06-2X/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	0.249
2	C	0.325
3	Cl	-0.186
4	F	-0.061
5	F	-0.061
6	F	-0.094
7	F	-0.087
8	F	-0.087

	x	y	z	Total
	-1.819	-0.152	0.000	1.825
CHELPG
AIM
ESP

	x	y	z
x	4.085	0.210	0.000
y	0.210	2.275	0.000
z	0.000	0.000	2.317

<r²>	266.330
(<r²>)^1/2	16.320

All results from a given calculation for CF3CF2Cl (pentafluorochloroethane)

using model chemistry: M06-2X/STO-3G

States and conformations

All results from a given calculation for CF₃CF₂Cl (pentafluorochloroethane)