Urethane IIa, MP2/6-311+G(3df,3pd) optimized structure
 
 O
 C,1,B1
 C,2,B2,1,A1
 C,1,B3,2,A2,3,D1,0
 O,4,B4,1,A3,2,D2,0
 N,4,B5,1,A4,2,D3,0
 H,6,B6,4,A5,1,D4,0
 H,6,B7,4,A6,1,D5,0
 H,3,B8,2,A7,1,D6,0
 H,3,B9,2,A8,1,D7,0
 H,3,B10,2,A9,1,D8,0
 H,2,B11,1,A10,4,D9,0
 H,2,B12,1,A11,4,D10,0
      Variables:
 B1=1.43780923
 B2=1.51184533
 B3=1.35112798
 B4=1.21118731
 B5=1.36424552
 B6=1.0033963
 B7=1.00354629
 B8=1.08927866
 B9=1.08683899
 B10=1.08805956
 B11=1.0873988
 B12=1.08656852
 A1=111.10611202
 A2=114.71521509
 A3=125.01125039
 A4=109.8293944
 A5=116.195252
 A6=118.51305788
 A7=109.7046113
 A8=110.30649102
 A9=110.50532025
 A10=108.86363879
 A11=104.25974075
 D1=82.05244387
 D2=1.31729222
 D3=179.41458756
 D4=166.7350492
 D5=16.09034796
 D6=176.60420015
 D7=-63.9609086
 D8=57.04314214
 D9=-40.78570592
 D10=-157.70261041



 


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Urethane IIb, MP2/6-311+G(3df,3pd) optimized structure
 
 O
 C,1,B1
 C,2,B2,1,A1
 C,1,B3,2,A2,3,D1,0
 O,4,B4,1,A3,2,D2,0
 N,4,B5,1,A4,2,D3,0
 H,6,B6,4,A5,1,D4,0
 H,6,B7,4,A6,1,D5,0
 H,3,B8,2,A7,1,D6,0
 H,3,B9,2,A8,1,D7,0
 H,3,B10,2,A9,1,D8,0
 H,2,B11,1,A10,4,D9,0
 H,2,B12,1,A11,4,D10,0
      Variables:
 B1=1.43794374
 B2=1.51178305
 B3=1.35107631
 B4=1.21116229
 B5=1.36471898
 B6=1.00362423
 B7=1.00377471
 B8=1.08931922
 B9=1.08793981
 B10=1.08683899
 B11=1.08654295
 B12=1.08744783
 A1=111.04538473
 A2=114.68579502
 A3=125.01667587
 A4=109.84013489
 A5=116.01351271
 A6=118.31270215
 A7=109.67700365
 A8=110.50434348
 A9=110.31465118
 A10=104.254529
 A11=108.88459741
 D1=-81.29188745
 D2=-3.19515675
 D3=175.28233911
 D4=165.72800023
 D5=16.28434709
 D6=-176.68282309
 D7=-57.08632795
 D8=63.88368696
 D9=158.47640294
 D10=41.54400181



 



  urethane_II_zm.html

  Last modified: 16 Feb 2012