cis-Nicotinic 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
 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=1.39414664
 B2=1.38648841
 B3=1.39514836
 B4=1.39816768
 B5=1.33586854
 B6=1.08517043
 B7=1.08827806
 B8=1.0847182
 B9=1.08666783
 B10=1.48051747
 B11=1.21226624
 B12=1.34763944
 B13=0.96977789
 A1=118.31667295
 A2=118.52391586
 A3=118.52488783
 A4=123.99197317
 A5=122.4173527
 A6=115.85859446
 A7=120.40389597
 A8=119.92495765
 A9=118.62497766
 A10=124.47207794
 A11=112.94623654
 A12=105.85782204
 D1=0.
 D2=0.
 D3=0.
 D4=180.
 D5=180.
 D6=180.
 D7=180.
 D8=180.
 D9=0.
 D10=180.
 D11=180.
 
cis-Nicotinic 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=1.39198306
 B2=1.38411256
 B3=1.39311156
 B4=1.39602061
 B5=1.33391176
 B6=1.0844799
 B7=1.08769934
 B8=1.0839556
 B9=1.08602075
 B10=1.47920216
 B11=1.2076899
 B12=1.34655112
 B13=0.96787806
 A1=118.37398864
 A2=118.4645378
 A3=118.5593037
 A4=123.98315264
 A5=122.33747201
 A6=115.81800674
 A7=120.33188478
 A8=120.00432801
 A9=118.76467045
 A10=124.50084147
 A11=112.98489795
 A12=106.01524879
 D1=0.
 D2=0.
 D3=0.
 D4=180.
 D5=180.
 D6=180.
 D7=180.
 D8=180.
 D9=0.
 D10=180.
 D11=180.
 
--------------------------------------------------------------
 
trans-Nicotinic 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
 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=1.39354407
 B2=1.38792771
 B3=1.3954799
 B4=1.39832631
 B5=1.33647339
 B6=1.08442805
 B7=1.08826566
 B8=1.08474806
 B9=1.08708165
 B10=1.47994435
 B11=1.21172435
 B12=1.34956384
 B13=0.9697796
 A1=118.47828121
 A2=118.32169466
 A3=118.50929014
 A4=123.98078447
 A5=121.55428184
 A6=115.89692479
 A7=120.34073209
 A8=119.00327415
 A9=123.08835457
 A10=124.77889067
 A11=112.73683009
 A12=105.76210271
 D1=0.
 D2=0.
 D3=0.
 D4=180.
 D5=180.
 D6=180.
 D7=180.
 D8=180.
 D9=180.
 D10=0.
 D11=180.
 
trans-Nicotinic 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.
 
  nicotinic_acid_zm.html
  Last modified: 22 August 2012