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	hartrees
Energy at 0K	-1035.554914
Energy at 298.15K	-1035.557288
HF Energy	-1035.554914
Nuclear repulsion energy	534.976562

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1370	1311	67.89
2	A'	1262	1207	274.86
3	A'	1152	1102	219.09
4	A'	992	949	271.74
5	A'	765	732	34.81
6	A'	647	619	17.53
7	A'	551	527	6.96
8	A'	442	423	0.32
9	A'	356	341	0.03
10	A'	306	293	1.24
11	A'	176	169	1.41
12	A"	1274	1219	353.49
13	A"	1219	1166	137.87
14	A"	592	566	1.07
15	A"	447	428	1.55
16	A"	328	314	0.01
17	A"	205	196	2.11
18	A"	58	56	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.096	-0.633	0.000
C2	-0.624	0.738	0.000
Cl3	1.838	-0.452	0.000
F4	-0.295	-1.311	1.084
F5	-0.295	-1.311	-1.084
F6	-1.940	0.538	0.000
F7	-0.295	1.435	1.084
F8	-0.295	1.435	-1.084

	C1	C2	Cl3	F4	F5	F6	F7	F8
C1		1.5486	1.7514	1.3369	1.3369	2.3484	2.3671	2.3671
C2	1.5486		2.7343	2.3413	2.3413	1.3313	1.3296	1.3296
Cl3	1.7514	2.7343		2.5420	2.5420	3.9053	3.0469	3.0469
F4	1.3369	2.3413	2.5420		2.1680	2.7015	2.7456	3.4982
F5	1.3369	2.3413	2.5420	2.1680		2.7015	3.4982	2.7456
F6	2.3484	1.3313	3.9053	2.7015	2.7015		2.1643	2.1643
F7	2.3671	1.3296	3.0469	2.7456	3.4982	2.1643		2.1675
F8	2.3671	1.3296	3.0469	3.4982	2.7456	2.1643	2.1675

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.033	C1	C2	F7	110.429
C1	C2	F8	110.429	C2	C1	Cl3	111.756
C2	C1	F4	108.246	C2	C1	F5	108.246
Cl3	C1	F4	110.071	Cl3	C1	F5	110.071
F4	C1	F5	108.359	F6	C2	F7	108.860
F6	C2	F8	108.860	F7	C2	F8	109.196

All results from a given calculation for CF₃CF₂Cl (pentafluorochloroethane)

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

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	0.213
2	C	0.837
3	Cl	0.172
4	F	-0.205
5	F	-0.205
6	F	-0.283
7	F	-0.265
8	F	-0.265

	x	y	z	Total
	0.596	0.012	0.000	0.596
CHELPG
AIM
ESP

	x	y	z
x	7.037	-0.013	0.000
y	-0.013	5.371	0.000
z	0.000	0.000	5.376

<r²>	249.506
(<r²>)^1/2	15.796

All results from a given calculation for CF3CF2Cl (pentafluorochloroethane)

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

States and conformations

All results from a given calculation for CF₃CF₂Cl (pentafluorochloroethane)