Isonicotinic Acid   B3P86/6-31G(d,p) opt structure
 
 N
 C,1,B1
 C,2,B2,1,A1
 C,3,B3,2,A2,1,D1,0
 C,4,B4,3,A3,2,D2,0
 C,1,B5,2,A4,3,D3,0
 H,3,B6,2,A5,1,D4,0
 H,5,B7,6,A6,1,D5,0
 H,2,B8,1,A7,6,D6,0
 H,6,B9,1,A8,2,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=1.33611925
 B2=1.3899316
 B3=1.39381265
 B4=1.39423903
 B5=1.33513637
 B6=1.08420376
 B7=1.08344978
 B8=1.08781383
 B9=1.08785663
 B10=1.48655747
 B11=1.21110684
 B12=1.34668466
 B13=0.96987962
 A1=123.72282125
 A2=118.29953466
 A3=118.74241405
 A4=117.28153033
 A5=121.95463073
 A6=121.06463926
 A7=116.06157269
 A8=116.05303136
 A9=118.446282
 A10=124.43561683
 A11=112.83819201
 A12=105.98727897
 D1=0.
 D2=0.
 D3=0.
 D4=180.
 D5=180.
 D6=180.
 D7=180.
 D8=180.
 D9=0.
 D10=180.
 D11=180.


 


Isonicotinic Acid   B3P86/6-31G(3d,3p) opt structure
 
 N
 C,1,B1
 C,2,B2,1,A1
 C,3,B3,2,A2,1,D1,0
 C,4,B4,3,A3,2,D2,0
 C,1,B5,2,A4,3,D3,0
 H,3,B6,2,A5,1,D4,0
 H,5,B7,6,A6,1,D5,0
 H,2,B8,1,A7,6,D6,0
 H,6,B9,1,A8,2,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=1.33420959
 B2=1.38804896
 B3=1.39150258
 B4=1.39186942
 B5=1.33283665
 B6=1.08352577
 B7=1.08277923
 B8=1.08717628
 B9=1.08726517
 B10=1.48572492
 B11=1.20632612
 B12=1.34550123
 B13=0.96789793
 A1=123.70973049
 A2=118.2909102
 A3=118.73528347
 A4=117.31476055
 A5=121.76996412
 A6=120.90284662
 A7=116.02489806
 A8=116.03466463
 A9=118.60970937
 A10=124.45890549
 A11=112.79798382
 A12=106.09661114
 D1=0.
 D2=0.
 D3=0.
 D4=180.
 D5=180.
 D6=180.
 D7=180.
 D8=180.
 D9=0.
 D10=180.
 D11=180.



 


 


  isonicotinic_acid_zm.html

  Last modified: 11 Nov 2014