s-cis-I Picolinic Acid   B3P86/6-31G(d,p) opt structure
 
 C
 C,1,B1
 C,2,B2,1,A1
 C,3,B3,2,A2,1,D1,0
 N,4,B4,3,A3,2,D2,0
 C,1,B5,2,A4,3,D3,0
 H,3,B6,2,A5,1,D4,0
 H,1,B7,6,A6,5,D5,0
 H,2,B8,1,A7,6,D6,0
 H,6,B9,4,A8,3,D7,0
 C,4,B10,3,A9,2,D8,0
 O,11,B11,4,A10,3,D9,0
 O,11,B12,4,A11,3,D10,0
 H,13,B13,11,A12,4,D11,0
      Variables:
 B1=1.39221447
 B2=1.38982845
 B3=1.39039637
 B4=1.33758672
 B5=1.39298295
 B6=1.08377938
 B7=1.08461229
 B8=1.08544195
 B9=1.08695672
 B10=1.50455459
 B11=1.20783514
 B12=1.33392586
 B13=0.98159356
 A1=118.90745192
 A2=117.81973598
 A3=123.81060805
 A4=118.83497888
 A5=123.11488471
 A6=120.01553044
 A7=120.50893965
 A8=147.5515514
 A9=120.86055324
 A10=122.98601198
 A11=113.21219885
 A12=105.5376017
 D1=0.
 D2=0.
 D3=0.
 D4=180.
 D5=180.
 D6=180.
 D7=180.
 D8=180.
 D9=0.
 D10=180.
 D11=0.

 


s-cis-I Picolinic Acid   B3P86/6-31G(3d,3p) opt structure
 
 C
 C,1,B1
 C,2,B2,1,A1
 C,3,B3,2,A2,1,D1,0
 N,4,B4,3,A3,2,D2,0
 C,1,B5,2,A4,3,D3,0
 H,3,B6,2,A5,1,D4,0
 H,1,B7,6,A6,5,D5,0
 H,2,B8,1,A7,6,D6,0
 H,6,B9,4,A8,3,D7,0
 C,4,B10,3,A9,2,D8,0
 O,11,B11,4,A10,3,D9,0
 O,11,B12,4,A11,3,D10,0
 H,13,B13,11,A12,4,D11,0
      Variables:
 B1=1.38957414
 B2=1.38779877
 B3=1.38825606
 B4=1.33598417
 B5=1.3908912
 B6=1.08331316
 B7=1.08391969
 B8=1.08465597
 B9=1.08640181
 B10=1.50275661
 B11=1.20331287
 B12=1.3322223
 B13=0.98006736
 A1=118.90741566
 A2=117.82745679
 A3=123.77130628
 A4=118.84387999
 A5=122.97276397
 A6=119.96842518
 A7=120.50857562
 A8=147.55384804
 A9=120.83090278
 A10=123.16455236
 A11=113.32962187
 A12=105.49663802
 D1=0.
 D2=0.
 D3=0.
 D4=180.
 D5=180.
 D6=180.
 D7=180.
 D8=180.
 D9=0.
 D10=180.
 D11=0.


 


--------------------------------------------------------------


 


s-cis-II Picolinic Acid   B3P86/6-31G(d,p) opt structure
 
 C
 C,1,B1
 C,2,B2,1,A1
 C,3,B3,2,A2,1,D1,0
 N,4,B4,3,A3,2,D2,0
 C,1,B5,2,A4,3,D3,0
 H,3,B6,2,A5,1,D4,0
 H,1,B7,6,A6,5,D5,0
 H,2,B8,1,A7,6,D6,0
 H,6,B9,4,A8,3,D7,0
 C,4,B10,3,A9,2,D8,0
 O,11,B11,4,A10,3,D9,0
 O,11,B12,4,A11,3,D10,0
 H,13,B13,11,A12,4,D11,0
      Variables:
 B1=1.39064161
 B2=1.38902573
 B3=1.39536233
 B4=1.3359388
 B5=1.39460621
 B6=1.0837629
 B7=1.08506652
 B8=1.08545739
 B9=1.08805223
 B10=1.49509308
 B11=1.2138899
 B12=1.33862008
 B13=0.9700778
 A1=118.55487868
 A2=118.21236161
 A3=123.90359155
 A4=118.5525604
 A5=122.71984682
 A6=120.20851765
 A7=120.79999025
 A8=147.54665355
 A9=117.53211433
 A10=123.20639283
 A11=113.7057152
 A12=105.35868077
 D1=0.
 D2=0.
 D3=0.
 D4=180.
 D5=180.
 D6=180.
 D7=180.
 D8=180.
 D9=0.
 D10=180.
 D11=180.

 


s-cis-II Picolinic Acid   B3P86/6-31G(3d,3p) opt structure
 
 C
 C,1,B1
 C,2,B2,1,A1
 C,3,B3,2,A2,1,D1,0
 C,4,B4,3,A3,2,D2,0
 N,1,B5,2,A4,3,D3,0
 H,3,B6,2,A5,1,D4,0
 H,1,B7,6,A6,5,D5,0
 H,2,B8,1,A7,6,D6,0
 H,5,B9,4,A8,3,D7,0
 C,4,B10,3,A9,2,D8,0
 O,11,B11,4,A10,3,D9,0
 O,11,B12,4,A11,3,D10,0
 H,13,B13,11,A12,4,D11,0
      Variables:
 B1=1.3911236
 B2=1.38565048
 B3=1.39328131
 B4=1.39640756
 B5=1.33478889
 B6=1.08364754
 B7=1.08767732
 B8=1.08398584
 B9=1.08649767
 B10=1.47878317
 B11=1.20709215
 B12=1.34851189
 B13=0.96786094
 A1=118.48386541
 A2=118.32437166
 A3=118.53251088
 A4=123.97037298
 A5=121.44803108
 A6=115.84611578
 A7=120.2993724
 A8=119.1343189
 A9=122.95834096
 A10=124.82388316
 A11=112.75355653
 A12=105.90726278
 D1=0.
 D2=0.
 D3=0.
 D4=180.
 D5=180.
 D6=180.
 D7=180.
 D8=180.
 D9=180.
 D10=0.
 D11=180.


 


  picolinic_acid_zm.html

  Last modified: 11 Nov 2014