IV
.
D
.3.a. (
XVIII
.
A
.3.)
Species with point groups that differ from experiment at ROHF/aug-cc-pVDZ
Point group
Species
Name
Experimental
Calculated
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
