Urethane I, MP2/6-311+G(3df,3pd) optimized structure
 
 O
 C,1,R1
 C,2,R2,1,A1
 C,1,R3,2,A2,3,D1,0
 O,4,R4,1,A3,2,D2,0
 N,4,R5,1,A4,2,D3,0
 H,6,R6,4,A5,1,D4,0
 H,6,R7,4,A6,1,D5,0
 H,3,R8,2,A7,1,D6,0
 H,3,R9,2,A8,1,D7,0
 H,3,R10,2,A9,1,D8,0
 H,2,R11,1,A10,4,D9,0
 H,2,R12,1,A11,4,D10,0
      Variables:
 R1=1.43714942
 R2=1.50802608
 R3=1.35087972
 R4=1.2106468
 R5=1.3652607
 R6=1.00362409
 R7=1.00372798
 R8=1.08851118
 R9=1.08761814
 R10=1.08754535
 R11=1.08857145
 R12=1.08856714
 A1=106.90851318
 A2=114.20488955
 A3=124.71662406
 A4=109.96070974
 A5=116.01324098
 A6=118.36582535
 A7=109.64247198
 A8=110.69598659
 A9=110.68336274
 A10=108.88181598
 A11=108.80897766
 D1=-179.92980192
 D2=-0.82084337
 D3=177.4354636
 D4=166.10276014
 D5=16.60891304
 D6=179.96618917
 D7=-60.34236133
 D8=60.25152618
 D9=58.85174554
 D10=-58.77111434



 


 


  urethane_I_zm.html

  Last modified: 16 Feb 2012