Chlorobutatriene  MP2/aug-cc-pVTZ opt structure.
Approximate equilibrium bond lengths are given in parentheses.
 
 C
 H,1,B1
 H,1,B2,2,A1
 C,1,B3,2,A2,3,D1,0
 C,4,B4,2,A3,1,D2,0
 C,5,B5,2,A4,1,D3,0
 H,6,B6,5,A5,2,D4,0
 Cl,6,B7,5,A6,7,D5,0
      Variables:
 B1=1.08200433
 B2=1.08193477
 B3=1.32071391        (1.3171)
 B4=1.26904674        (1.2662)
 B5=1.31702956        (1.3135)
 B6=1.0802977
 B7=1.73044071        (1.7272)
 A1=118.59412732
 A2=120.60429469
 A3=153.60148869
 A4=163.74937009
 A5=123.66653587
 A6=122.45997473
 D1=180.
 D2=180.
 D3=180.
 D4=180.
 D5=180.



 


 


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  Last modified: 29 Nov 2011