IV
.
D
.3.a. (
XVIII
.
A
.3.)
Species with point groups that differ from experiment at PBEPBE/cc-pVQZ
Point group
Species
Name
Experimental
Calculated
BH
3
-
boron trihydride anion
C
3v
D
3h
HCN
+
hydrogen cyanide cation
C
∞v
C
s
CF
3
+
Trifluoromethyl cation
D
3h
C
3v
SO
3
-
Sulfur trioxide anion
D
3h
C
3v
C
6
H
12
O
2
Hexanoic acid
C
s
C
1
