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	hartrees
Energy at 0K	-1030.241625
Energy at 298.15K	-1030.243938
HF Energy	-1030.241625
Nuclear repulsion energy	529.630891

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1325	1255	90.35
2	A'	1301	1233	172.81
3	A'	1151	1091	175.30
4	A'	960	909	239.61
5	A'	727	689	40.91
6	A'	622	590	20.62
7	A'	537	509	13.17
8	A'	422	400	0.18
9	A'	353	334	0.09
10	A'	313	297	1.41
11	A'	186	176	2.76
12	A"	1315	1247	280.29
13	A"	1236	1171	57.19
14	A"	578	548	1.68
15	A"	430	407	4.07
16	A"	319	302	0.21
17	A"	210	199	3.70
18	A"	64	61	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.086	-0.644	0.000
C2	-0.632	0.724	0.000
Cl3	1.838	-0.392	0.000
F4	-0.285	-1.328	1.116
F5	-0.285	-1.328	-1.116
F6	-1.969	0.506	0.000
F7	-0.285	1.419	1.105
F8	-0.285	1.419	-1.105

	C1	C2	Cl3	F4	F5	F6	F7	F8
C1		1.5456	1.7704	1.3608	1.3608	2.3556	2.3701	2.3701
C2	1.5456		2.7114	2.3622	2.3622	1.3546	1.3513	1.3513
Cl3	1.7704	2.7114		2.5750	2.5750	3.9124	3.0018	3.0018
F4	1.3608	2.3622	2.5750		2.2327	2.7294	2.7476	3.5335
F5	1.3608	2.3622	2.5750	2.2327		2.7294	3.5335	2.7476
F6	2.3556	1.3546	3.9124	2.7294	2.7294		2.2122	2.2122
F7	2.3701	1.3513	3.0018	2.7476	3.5335	2.2122		2.2108
F8	2.3701	1.3513	3.0018	3.5335	2.7476	2.2122	2.2108

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.444	C1	C2	F7	109.620
C1	C2	F8	109.620	C2	C1	Cl3	109.517
C2	C1	F4	108.563	C2	C1	F5	108.563
Cl3	C1	F4	109.959	Cl3	C1	F5	109.959
F4	C1	F5	110.247	F6	C2	F7	109.679
F6	C2	F8	109.679	F7	C2	F8	109.777

All results from a given calculation for CF₃CF₂Cl (pentafluorochloroethane)

using model chemistry: wB97X-D/3-21G*

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	0.390
2	C	0.861
3	Cl	0.073
4	F	-0.258
5	F	-0.258
6	F	-0.271
7	F	-0.268
8	F	-0.268

	x	y	z	Total
	0.327	0.062	0.000	0.332
CHELPG
AIM
ESP

	x	y	z
x	5.357	0.229	0.000
y	0.229	3.300	0.000
z	0.000	0.000	3.591

<r²>	252.019
(<r²>)^1/2	15.875

All results from a given calculation for CF3CF2Cl (pentafluorochloroethane)

using model chemistry: wB97X-D/3-21G*

States and conformations

All results from a given calculation for CF₃CF₂Cl (pentafluorochloroethane)