Faculty for Chemistry and Pharmacy - Group of Prof. Zipse
 

Eingabedatei für diese Rechnung

#P HF/6-31G(d) opt=(Z-Matrix,tight)

enolate1 hf/6-31G(d) opt min acetaldehyde enolate

-1 1
O1
C2  1  r2
C3  2  r3  1  a3
H4  3  r4  2  a4  1  180.
H5  3  r5  2  a5  4  180.
H6  2  r6  3  a6  1  180.

r2=1.24919782
r3=1.36756046
r4=1.08008898
r5=1.08059226
r6=1.11633282
a3=131.29712346
a4=120.48153629
a5=121.61707797
a6=112.1676241