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	hartrees
Energy at 0K	-1035.521773
Energy at 298.15K	-1035.524139
HF Energy	-1035.521773
Nuclear repulsion energy	535.971286

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1396	1333	71.40
2	A'	1301	1242	242.15
3	A'	1178	1125	211.60
4	A'	997	952	276.05
5	A'	770	735	41.50
6	A'	651	622	17.26
7	A'	553	528	8.32
8	A'	438	419	0.01
9	A'	358	342	0.03
10	A'	307	293	1.33
11	A'	175	167	1.60
12	A"	1317	1258	317.54
13	A"	1267	1210	137.63
14	A"	598	571	0.94
15	A"	448	428	1.98
16	A"	328	313	0.06
17	A"	200	191	2.25
18	A"	50	48	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.089	-0.631	0.000
C2	-0.624	0.735	0.000
Cl3	1.840	-0.446	0.000
F4	-0.295	-1.304	1.084
F5	-0.295	-1.304	-1.084
F6	-1.938	0.528	0.000
F7	-0.295	1.427	1.083
F8	-0.295	1.427	-1.083

	C1	C2	Cl3	F4	F5	F6	F7	F8
C1		1.5411	1.7604	1.3325	1.3325	2.3346	2.3573	2.3573
C2	1.5411		2.7326	2.3327	2.3327	1.3294	1.3267	1.3267
Cl3	1.7604	2.7326		2.5436	2.5436	3.9009	3.0397	3.0397
F4	1.3325	2.3327	2.5436		2.1673	2.6885	2.7317	3.4864
F5	1.3325	2.3327	2.5436	2.1673		2.6885	3.4864	2.7317
F6	2.3346	1.3294	3.9009	2.6885	2.6885		2.1631	2.1631
F7	2.3573	1.3267	3.0397	2.7317	3.4864	2.1631		2.1654
F8	2.3573	1.3267	3.0397	3.4864	2.7317	2.1631	2.1654

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.617	C1	C2	F7	110.345
C1	C2	F8	110.345	C2	C1	Cl3	111.548
C2	C1	F4	108.318	C2	C1	F5	108.318
Cl3	C1	F4	109.881	Cl3	C1	F5	109.881
F4	C1	F5	108.833	F6	C2	F7	109.054
F6	C2	F8	109.054	F7	C2	F8	109.395

All results from a given calculation for CF₃CF₂Cl (pentafluorochloroethane)

using model chemistry: B1B95/6-31G**

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	0.369
2	C	0.784
3	Cl	0.038
4	F	-0.232
5	F	-0.232
6	F	-0.249
7	F	-0.239
8	F	-0.239

	x	y	z	Total
	0.131	0.028	0.000	0.134
CHELPG
AIM
ESP

	x	y	z
x	6.110	0.021	0.000
y	0.021	4.195	0.000
z	0.000	0.000	4.181

<r²>	247.650
(<r²>)^1/2	15.737

All results from a given calculation for CF3CF2Cl (pentafluorochloroethane)

using model chemistry: B1B95/6-31G**

States and conformations

All results from a given calculation for CF₃CF₂Cl (pentafluorochloroethane)