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	hartrees
Energy at 0K	-1032.408134
Energy at 298.15K	-1032.410969
HF Energy	-1032.408134
Nuclear repulsion energy	540.799422

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1548	1378	81.23
2	A'	1424	1268	259.56
3	A'	1281	1141	278.53
4	A'	1097	977	330.54
5	A'	833	742	41.07
6	A'	704	627	20.81
7	A'	604	538	9.47
8	A'	481	428	1.04
9	A'	397	354	0.04
10	A'	344	306	1.55
11	A'	199	177	1.90
12	A"	1437	1280	326.54
13	A"	1380	1228	196.20
14	A"	651	580	1.67
15	A"	492	438	3.17
16	A"	366	326	0.10
17	A"	236	210	3.10
18	A"	75	67	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.090	-0.623	0.000
C2	-0.620	0.735	0.000
Cl3	1.832	-0.462	0.000
F4	-0.298	-1.287	1.070
F5	-0.298	-1.287	-1.070
F6	-1.916	0.531	0.000
F7	-0.298	1.421	1.068
F8	-0.298	1.421	-1.068

	C1	C2	Cl3	F4	F5	F6	F7	F8
C1		1.5322	1.7488	1.3183	1.3183	2.3142	2.3383	2.3383
C2	1.5322		2.7283	2.3104	2.3104	1.3117	1.3099	1.3099
Cl3	1.7488	2.7283		2.5223	2.5223	3.8768	3.0366	3.0366
F4	1.3183	2.3104	2.5223		2.1406	2.6587	2.7080	3.4506
F5	1.3183	2.3104	2.5223	2.1406		2.6587	3.4506	2.7080
F6	2.3142	1.3117	3.8768	2.6587	2.6587		2.1334	2.1334
F7	2.3383	1.3099	3.0366	2.7080	3.4506	2.1334		2.1367
F8	2.3383	1.3099	3.0366	3.4506	2.7080	2.1334	2.1367

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.679	C1	C2	F7	110.481
C1	C2	F8	110.481	C2	C1	Cl3	112.349
C2	C1	F4	108.064	C2	C1	F5	108.064
Cl3	C1	F4	109.852	Cl3	C1	F5	109.852
F4	C1	F5	108.562	F6	C2	F7	108.932
F6	C2	F8	108.932	F7	C2	F8	109.298

All results from a given calculation for CF₃CF₂Cl (pentafluorochloroethane)

using model chemistry: ROHF/6-31G*

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	0.569
2	C	1.071
3	Cl	0.031
4	F	-0.329
5	F	-0.329
6	F	-0.343
7	F	-0.335
8	F	-0.335

	x	y	z	Total
	0.353	0.066	0.000	0.359
CHELPG
AIM
ESP

<r²>	245.064
(<r²>)^1/2	15.655

All results from a given calculation for CF3CF2Cl (pentafluorochloroethane)

using model chemistry: ROHF/6-31G*

States and conformations

All results from a given calculation for CF₃CF₂Cl (pentafluorochloroethane)