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	hartrees
Energy at 0K	-1027.220804
Energy at 298.15K	-1027.223457
HF Energy	-1027.220804
Nuclear repulsion energy	536.201342

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1459	1325	137.08
2	A'	1441	1309	160.32
3	A'	1257	1142	218.67
4	A'	1057	960	269.79
5	A'	783	712	48.24
6	A'	666	605	27.80
7	A'	579	526	16.57
8	A'	458	416	3.65
9	A'	381	346	0.26
10	A'	332	301	1.59
11	A'	199	180	3.83
12	A"	1451	1318	296.56
13	A"	1362	1237	83.16
14	A"	625	568	3.34
15	A"	466	423	6.41
16	A"	348	316	0.26
17	A"	220	200	5.43
18	A"	67	61	0.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.100	-0.619	0.000
C2	-0.622	0.712	0.000
Cl3	1.827	-0.417	0.000
F4	-0.290	-1.303	1.099
F5	-0.290	-1.303	-1.099
F6	-1.945	0.505	0.000
F7	-0.290	1.413	1.090
F8	-0.290	1.413	-1.090

	C1	C2	Cl3	F4	F5	F6	F7	F8
C1		1.5139	1.7387	1.3526	1.3526	2.3333	2.3387	2.3387
C2	1.5139		2.6966	2.3195	2.3195	1.3392	1.3377	1.3377
Cl3	1.7387	2.6966		2.5449	2.5449	3.8830	3.0034	3.0034
F4	1.3526	2.3195	2.5449		2.1989	2.6862	2.7167	3.4889
F5	1.3526	2.3195	2.5449	2.1989		2.6862	3.4889	2.7167
F6	2.3333	1.3392	3.8830	2.6862	2.6862		2.1798	2.1798
F7	2.3387	1.3377	3.0034	2.7167	3.4889	2.1798		2.1795
F8	2.3387	1.3377	3.0034	3.4889	2.7167	2.1798	2.1795

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.580	C1	C2	F7	110.037
C1	C2	F8	110.037	C2	C1	Cl3	111.820
C2	C1	F4	107.892	C2	C1	F5	107.892
Cl3	C1	F4	110.198	Cl3	C1	F5	110.198
F4	C1	F5	108.745	F6	C2	F7	109.033
F6	C2	F8	109.033	F7	C2	F8	109.097

All results from a given calculation for CF₃CF₂Cl (pentafluorochloroethane)

using model chemistry: ROHF/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	0.575
2	C	1.150
3	Cl	0.088
4	F	-0.357
5	F	-0.357
6	F	-0.367
7	F	-0.367
8	F	-0.367

	x	y	z	Total
	0.881	0.096	0.000	0.887
CHELPG
AIM
ESP

<r²>	247.726
(<r²>)^1/2	15.739

All results from a given calculation for CF3CF2Cl (pentafluorochloroethane)

using model chemistry: ROHF/3-21G*

States and conformations

All results from a given calculation for CF₃CF₂Cl (pentafluorochloroethane)