tg-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
Cl,1,B5,2,A4,3,D3,0
H,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=1.51913311 (1.5118)
B2=1.52264238 (1.5150)
B3=1.09731164 (1.0945)
B4=1.09402995 (1.091)
B5=1.78395746 (1.7884)
B6=1.09215355 (1.090)
B7=1.08959227 (1.088)
B8=1.08998433 (1.087)
B9=2.16670783
B10=1.09159575 (1.089)
A1=113.10133852
A2=108.66104496
A3=109.79111625
A4=110.47329267
A5=110.73657618
A6=111.34101403
A7=111.03441215
A8=113.38180883
A9=111.71587377
D1=-118.86073307
D2=123.93369408
D3=174.93044281
D4=55.99516708
D5=-65.7485939
D6=-176.50068744
D7=65.31611392
D8=-54.29352741
