2-Fluorobenzylamine Optimized Structures



 


 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
 C,1,B5,2,A4,3,D3,0
 H,1,B6,6,A5,5,D4,0
 H,2,B7,1,A6,6,D5,0
 H,3,B8,2,A7,1,D6,0
 H,4,B9,3,A8,2,D7,0
 F,5,B10,4,A9,3,D8,0
 C,6,B11,1,A10,2,D9,0
 H,12,B12,6,A11,1,D10,0
 H,12,B13,6,A12,1,D11,0
 N,12,B14,6,A13,1,D12,0
 H,15,B15,12,A14,6,D13,0
 H,15,B16,12,A15,6,D14,0



 


 B3P86/6-31G(d,p) opt
 B3P86/6-31G(3d,3p) opt






 B1=1.39364374
 B2=1.39158703
 B3=1.39348257
 B4=1.38382604
 B5=1.39582412
 B6=1.08721818
 B7=1.08522924
 B8=1.08531011
 B9=1.08439991
 B10=1.35245581
 B11=1.51260615
 B12=1.09544234
 B13=1.09524219
 B14=1.45985103
 B15=1.01621672
 B16=1.01555783
 A1=119.90547194
 A2=119.99250045
 A3=118.51717623
 A4=121.55362479
 A5=118.56214392
 A6=119.94896788
 A7=120.3968237
 A8=122.03568598
 A9=118.5349232
 A10=122.79699112
 A11=109.48730229
 A12=108.61608893
 A13=115.98031364
 A14=109.44225687
 A15=108.84866829
 D1=-0.01852527
 D2=0.02319997
 D3=0.04126155
 D4=-179.87714586
 D5=-179.94324261
 D6=179.99509598
 D7=-179.82868301
 D8=179.9579726
 D9=-178.85666226
 D10=-123.73884317
 D11=-7.94918916
 D12=114.48498522
 D13=-53.85351296
 D14=61.88429803
 B1=1.3909991
 B2=1.38945371
 B3=1.39116731
 B4=1.38179586
 B5=1.39453178
 B6=1.08643123
 B7=1.08438611
 B8=1.08447969
 B9=1.08376491
 B10=1.35177043
 B11=1.50904638
 B12=1.09404195
 B13=1.09425259
 B14=1.46229573
 B15=1.01603487
 B16=1.01555934
 A1=119.91265945
 A2=120.01581467
 A3=118.42233061
 A4=121.59533005
 A5=118.52649556
 A6=119.95403527
 A7=120.37368046
 A8=122.08425986
 A9=118.34984854
 A10=122.49720366
 A11=109.76325177
 A12=108.50425985
 A13=115.73023928
 A14=109.32656349
 A15=109.17464065
 D1=-0.03003544
 D2=0.11220965
 D3=-0.11897042
 D4=-179.59046124
 D5=-179.96675322
 D6=-179.93135022
 D7=-179.72772787
 D8=-179.97102927
 D9=-178.50713238
 D10=-129.22899707
 D11=-13.12535437
 D12=108.83688982
 D13=-52.33225463
 D14=62.80802952


 






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              Last modified: 29 Jan 2014