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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.
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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.
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isonicotinic_acid_zm.html |
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Last modified: 11 Nov 2014 |
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