c-C3H-CN  MP2/6-311+G(3df,3pd) opt structure.
Approximate re bond lengths are given 
in parentheses.
 
 C
 C,1,B1
 C,1,B2,2,A1
 C,2,B3,1,A2,3,D1,0
 N,4,B4,2,A3,1,D2,0
 H,3,B5,1,A4,2,D3,0
      Variables:
 B1=1.43052957
 B2=1.41770283     
 B3=1.40153536     (1.4052)
 B4=1.17282674     (1.1584)
 B5=1.07640411
 A1=55.80426679
 A2=148.24232164
 A3=179.89907506
 A4=148.97553655
 D1=180.
 D2=0.
 D3=180.
 
c-C3H-CN  MP2/aug-cc-pVTZ opt structure.
Approximate re bond lengths are given 
in parentheses.
 
 C
 C,1,B1
 C,1,B2,2,A1
 C,2,B3,1,A2,3,D1,0
 N,4,B4,2,A3,1,D2,0
 H,3,B5,1,A4,2,D3,0
      Variables:
 B1=1.43154598
 B2=1.41918098
 B3=1.40233807    (1.4056)
 B4=1.17405108    (1.1583)
 B5=1.07657528
 A1=55.8108544
 A2=148.20730294
 A3=179.92945963
 A4=148.95827903
 D1=180.
 D2=0.
 D3=180.
 
  -------------------------------------------------------------
 
c-C3H-CCCN  MP2/6-311+G(3df,3pd) opt structure.
Approximate re bond lengths are given 
in parentheses.
 
 C
 C,1,B1
 C,1,B2,2,A1
 C,2,B3,1,A2,3,D1,0
 C,4,B4,3,A3,1,D2,0
 H,3,B5,1,A4,2,D3,0
 C,5,B6,3,A5,1,D4,0
 N,7,B7,3,A6,1,D5,0
      Variables:
 B1=1.43735575
 B2=1.41279105
 B3=1.38754168        (1.3919)
 B4=1.22302964        (1.2112)
 B5=1.07709143
 B6=1.36622228        (1.3716)
 B7=1.17745149        (1.1616)
 A1=55.99202536
 A2=148.09634724
 A3=166.34051137
 A4=148.98893395
 A5=170.40896549
 A6=172.756471
 D1=180.
 D2=180.
 D3=180.
 D4=180.
 D5=180.
 
c-C3H-CCCN  MP2/aug-cc-pVTZ opt structure.
Approximate re bond lengths are given 
in parentheses.
 
 C
 C,1,B1
 C,1,B2,2,A1
 C,2,B3,1,A2,3,D1,0
 C,4,B4,3,A3,1,D2,0
 H,3,B5,1,A4,2,D3,0
 C,5,B6,3,A5,1,D4,0
 N,7,B7,3,A6,1,D5,0
      Variables:
 B1=1.43815521
 B2=1.41444729
 B3=1.3882998      (1.3922)
 B4=1.22413462    (1.2115)
 B5=1.07727368
 B6=1.3672348      (1.3720)
 B7=1.17846544    (1.1614)
 A1=55.99562511
 A2=148.06503762
 A3=166.34591403
 A4=148.97831967
 A5=170.38768692
 A6=172.74810284
 D1=180.
 D2=180.
 D3=180.
 D4=180.
 D5=180.
 
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  Last modified: 20 March 2011