ap 2-Chloroethylisocyanide  MP2/6-311+G(3df,3pd) opt structure.
Approximate re bond lengths are given in parentheses.
 
 C
 C,1,B1
 N,2,B2,1,A1
 C,3,B3,2,A2,1,0.,0
 H,2,B4,1,A3,3,D2,0
 H,2,B5,1,A4,3,-D2,0
 Cl,1,B6,2,A5,3,180.,0
 H,1,B7,2,A6,3,D5,0
 H,1,B8,2,A7,3,-D5,0
      Variables:
 B1=1.52044613      (1.5184)
 B2=1.42077431
 B3=1.17962568
 B4=1.08778903
 B5=1.08778903
 B6=1.76946343      (1.7739)
 B7=1.08565445
 B8=1.08565445
 A1=109.20970346
 A2=177.40808346
 A3=110.3291892
 A4=110.3291892
 A5=109.14764467
 A6=110.69511094
 A7=110.69511094
 D2=-119.88120011
 D5=60.91267061


 

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ap 2-Chloroethylisocyanide  MP2/aug-cc-pVTZ opt structure.
Approximate re bond lengths are given in parentheses.
 
 C
 C,1,B1
 N,2,B2,1,A1
 C,3,B3,2,A2,1,0.,0
 H,2,B4,1,A3,3,D2,0
 H,2,B5,1,A4,3,-D2,0
 Cl,1,B6,2,A5,3,180.,0
 H,1,B7,2,A6,3,D5,0
 H,1,B8,2,A7,3,-D5,0
      Variables:
 B1=1.51983822       (1.5178)
 B2=1.4226477
 B3=1.18102146
 B4=1.08838518
 B5=1.08838518
 B6=1.77813387       (1.7749)
 B7=1.0860442
 B8=1.0860442
 A1=109.23076748
 A2=177.24681703
 A3=110.39155659
 A4=110.39155659
 A5=108.82094622
 A6=110.9596012
 A7=110.9596012
 D2=-119.89382453
 D5=61.18835318






  tCH2ClCH2NC_zm.html

  Last modified: 30 Nov 2011