sc 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,D1,0
 H,2,B4,1,A3,3,D2,0
 H,2,B5,1,A4,3,D3,0
 Cl,1,B6,2,A5,3,D4,0
 H,1,B7,2,A6,3,D5,0
 H,1,B8,2,A7,3,D6,0
      Variables:
 B1=1.51657256       (1.5147)
 B2=1.41818932
 B3=1.1793757
 B4=1.0882544
 B5=1.089947
 B6=1.76830672       (1.7727)
 B7=1.08614387
 B8=1.0864051
 A1=111.30681924
 A2=179.10065018
 A3=110.3085526
 A4=109.07896247
 A5=111.31801606
 A6=110.66370847
 A7=109.31422996
 D1=7.77936148
 D2=-120.81566995
 D3=119.65127388
 D4=65.72890365
 D5=-54.21559664
 D6=-175.17461632



 

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sc 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,D1,0
 H,2,B4,1,A3,3,D2,0
 H,2,B5,1,A4,3,D3,0
 Cl,1,B6,2,A5,3,D4,0
 H,1,B7,2,A6,3,D5,0
 H,1,B8,2,A7,3,D6,0
      Variables:
 B1=1.5161688         (1.5143)
 B2=1.41984919
 B3=1.18089549
 B4=1.08893626
 B5=1.09075441
 B6=1.77714901       (1.7739)
 B7=1.08659941
 B8=1.08691986
 A1=111.37540391
 A2=179.11438913
 A3=110.38082798
 A4=109.11591227
 A5=111.08051558
 A6=110.8998652
 A7=109.55267666
 D1=8.98539874
 D2=-120.78923039
 D3=119.61997307
 D4=65.80290921
 D5=-53.86781133
 D6=-175.36075267







  gCH2ClCH2NC_zm.html

  Last modified: 1 Dec 2011