ggtrans-CH2Cl-CH2-CH2I. Approximate
equilibrium bond lengths are given in ( ).
C
C,1,B1
C,2,B2,1,A1
H,2,B3,1,A2,3,D1,0
H,2,B4,1,A3,3,D2,0
H,1,B5,2,A4,3,D3,0
Cl,1,B6,2,A5,3,D4,0
H,1,B7,2,A6,3,D5,0
H,3,B8,2,A7,1,D6,0
I,3,B9,2,A8,1,D7,0
H,3,B10,2,A9,1,D8,0
Variables:
B1=1.51885381 (1.5115)
B2=1.52148128 (1.5140)
B3=1.09733746 (1.095)
B4=1.0961979 (1.093)
B5=1.09043908 (1.0885)
B6=1.78651448 (1.7855)
B7=1.09043532 (1.088)
B8=1.08974224 (1.087)
B9=2.16572594
B10=1.08954943 (1.087)
A1=114.90543967
A2=108.7770876
A3=108.01096429
A4=110.45054004
A5=111.14692287
A6=111.12281464
A7=111.08178784
A8=112.9347419
A9=111.66117788
D1=-120.22836211
D2=123.09319842
D3=179.5941602
D4=60.79442159
D5=-58.71333269
D6=-178.70835214
D7=63.23762868
D8=-55.94418488
