Supplement 2. Comparison of the C
s
Transition States for BrF
5
, IF
5
and XeF
5
+
and the C
2v
Transition States for ClF
5
, ICl
5
and IBr
5
BrF
5
C
s
TS
Br-F
a
1.895 Å
Br-F
b
1.775 Å
Br-F
c
1.856 Å
F
a
-Br-F
b
85.8
o
F
a
-Br-F
c
135.3
o
F
b
-Br-F
b
82.1
o
F
b
-Br-F
c
79.9
o
F
c
-Br-F
c
81.3
o
IF
5
C
s
TS
I-F
a
1.969 Å
I-F
b
1.868 Å
I-F
c
1.935 Å
F
a
-I-F
b
83.6
o
F
a
-I-F
c
133.9
o
F
b
-I-F
b
80.0
o
F
b
-I-F
c
77.3
o
F
c
-I-F
c
79.8
o
XeF
5
+
C
s
TS
Xe-F
a
1.909 Å
Xe-F
b
1.850 Å
Xe-F
c
1.895 Å
F
a
-Xe-F
b
83.7
o
F
a
-Xe-F
c
138.2
o
F
b
-Xe-F
b
80.4
o
F
b
-Xe-F
c
77.7
o
F
c
-Xe-F
c
80.6
o
ClF
5
C
2v
TS
Cl-F
a
1.847 Å
Cl-F
b
1.697 Å
Cl-F
c
1.715 Å
F
a
-Cl-F
b
132.5
o
F
b
-Cl-F
b
95.0
o
F
c
-Cl-F
c
177.3
o
ICl
5
C
2v
TS
I-Cl
a
2.522 Å
I-Cl
b
2.480 Å
I-Cl
c
2.496 Å
Cl
a
-I-Cl
b
127.3
o
Cl
b
-I-Cl
b
105.3
o
Cl
c
-I-Cl
c
179.6
o
IBr
5
C
2v
TS
I-Br
a
2.693 Å
I-Br
b
2.677 Å
I-Br
c
2.691 Å
Br
a
-I-Br
b
124.6
o
Br
b
-I-Br
b
110.9
o
Br
c
-I-Br
c
179.0
o