IV
.
D
.3.a. (
XVIII
.
A
.3.)
Species with point groups that differ from experiment at QCISD/6-31G(2df,p)
Point group
Species
Name
Experimental
Calculated
BH
3
-
boron trihydride anion
C
3v
D
3h
C
2
H
4
+
Ethylene cation
D
2h
D
2
SO
3
-
Sulfur trioxide anion
D
3h
C
3v
C
3
H
5
Cl
1-Propene, 3-chloro-
C
s
C
1
C
6
H
12
O
2
Hexanoic acid
C
s
C
1
