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	hartrees
Energy at 0K	-1035.340840
Energy at 298.15K	-1035.343217
HF Energy	-1035.340840
Nuclear repulsion energy	533.325690

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1370	1313	69.88
2	A'	1275	1222	236.42
3	A'	1159	1111	208.87
4	A'	982	941	279.71
5	A'	761	729	38.99
6	A'	646	620	15.57
7	A'	549	526	8.00
8	A'	433	415	0.08
9	A'	359	344	0.03
10	A'	311	298	1.35
11	A'	179	172	1.37
12	A"	1291	1237	304.37
13	A"	1243	1191	147.18
14	A"	593	568	0.82
15	A"	446	428	1.79
16	A"	329	315	0.05
17	A"	210	201	2.07
18	A"	57	55	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.087	-0.634	0.000
C2	-0.627	0.740	0.000
Cl3	1.849	-0.452	0.000
F4	-0.296	-1.312	1.088
F5	-0.296	-1.312	-1.088
F6	-1.947	0.537	0.000
F7	-0.296	1.435	1.087
F8	-0.296	1.435	-1.087

	C1	C2	Cl3	F4	F5	F6	F7	F8
C1		1.5488	1.7719	1.3375	1.3375	2.3473	2.3690	2.3690
C2	1.5488		2.7485	2.3457	2.3457	1.3354	1.3322	1.3322
Cl3	1.7719	2.7485		2.5545	2.5545	3.9232	3.0574	3.0574
F4	1.3375	2.3457	2.5545		2.1756	2.7069	2.7471	3.5038
F5	1.3375	2.3457	2.5545	2.1756		2.7069	3.5038	2.7471
F6	2.3473	1.3354	3.9232	2.7069	2.7069		2.1711	2.1711
F7	2.3690	1.3322	3.0574	2.7471	3.5038	2.1711		2.1742
F8	2.3690	1.3322	3.0574	3.5038	2.7471	2.1711	2.1742

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.721	C1	C2	F7	110.403
C1	C2	F8	110.403	C2	C1	Cl3	111.551
C2	C1	F4	108.503	C2	C1	F5	108.503
Cl3	C1	F4	109.695	Cl3	C1	F5	109.695
F4	C1	F5	108.840	F6	C2	F7	108.953
F6	C2	F8	108.953	F7	C2	F8	109.375

All results from a given calculation for CF₃CF₂Cl (pentafluorochloroethane)

using model chemistry: B3PW91/6-31G**

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	0.365
2	C	0.787
3	Cl	0.031
4	F	-0.229
5	F	-0.229
6	F	-0.249
7	F	-0.239
8	F	-0.239

	x	y	z	Total
	0.065	0.025	0.000	0.069
CHELPG
AIM
ESP

	x	y	z
x	6.208	0.020	0.000
y	0.020	4.239	0.000
z	0.000	0.000	4.232

<r²>	250.021
(<r²>)^1/2	15.812

All results from a given calculation for CF3CF2Cl (pentafluorochloroethane)

using model chemistry: B3PW91/6-31G**

States and conformations

All results from a given calculation for CF₃CF₂Cl (pentafluorochloroethane)