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	hartrees
Energy at 0K	-1035.713446
Energy at 298.15K	-1035.715947
HF Energy	-1035.713446
Nuclear repulsion energy	534.576575

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1351	1292	70.14
2	A'	1243	1189	262.86
3	A'	1145	1095	195.97
4	A'	980	938	263.46
5	A'	771	737	33.74
6	A'	657	629	13.48
7	A'	560	535	6.24
8	A'	441	422	0.02
9	A'	366	350	0.04
10	A'	315	301	1.35
11	A'	183	175	0.98
12	A"	1256	1201	330.67
13	A"	1204	1152	125.43
14	A"	599	573	0.85
15	A"	454	434	1.13
16	A"	333	319	0.00
17	A"	223	213	1.65
18	A"	67	64	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.086	-0.641	0.000
C2	-0.626	0.749	0.000
Cl3	1.841	-0.463	0.000
F4	-0.295	-1.318	1.081
F5	-0.295	-1.318	-1.081
F6	-1.939	0.558	0.000
F7	-0.295	1.440	1.079
F8	-0.295	1.440	-1.079

	C1	C2	Cl3	F4	F5	F6	F7	F8
C1		1.5619	1.7646	1.3309	1.3309	2.3538	2.3757	2.3757
C2	1.5619		2.7494	2.3555	2.3555	1.3267	1.3244	1.3244
Cl3	1.7646	2.7494		2.5421	2.5421	3.9163	3.0581	3.0581
F4	1.3309	2.3555	2.5421		2.1625	2.7190	2.7581	3.5037
F5	1.3309	2.3555	2.5421	2.1625		2.7190	3.5037	2.7581
F6	2.3538	1.3267	3.9163	2.7190	2.7190		2.1561	2.1561
F7	2.3757	1.3244	3.0581	2.7581	3.5037	2.1561		2.1589
F8	2.3757	1.3244	3.0581	3.5037	2.7581	2.1561	2.1589

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.878	C1	C2	F7	110.525
C1	C2	F8	110.525	C2	C1	Cl3	111.335
C2	C1	F4	108.772	C2	C1	F5	108.772
Cl3	C1	F4	109.620	Cl3	C1	F5	109.620
F4	C1	F5	108.672	F6	C2	F7	108.842
F6	C2	F8	108.842	F7	C2	F8	109.189

All results from a given calculation for CF₃CF₂Cl (pentafluorochloroethane)

using model chemistry: wB97X-D/aug-cc-pVTZ

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	0.795
2	C	1.154
3	Cl	-0.179
4	F	-0.362
5	F	-0.362
6	F	-0.359
7	F	-0.343
8	F	-0.343

	x	y	z	Total
	0.400	-0.008	0.000	0.400
CHELPG
AIM
ESP

	x	y	z
x	7.597	-0.097	0.000
y	-0.097	6.182	0.000
z	0.000	0.000	6.078

<r²>	250.042
(<r²>)^1/2	15.813

All results from a given calculation for CF3CF2Cl (pentafluorochloroethane)

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

All results from a given calculation for CF₃CF₂Cl (pentafluorochloroethane)