# B3PW91/6-311+G(df,pd) prop scf=tight

N-Methylaniline  B3LYP/cc-pVTZ opt structure

    0  1
 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,5,B5,4,A4,3,D3,0
 H,1,B6,2,A5,3,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
 H,5,B10,4,A9,3,D8,0
 N,6,B11,5,A10,4,D9,0
 H,12,B12,6,A11,5,D10,0
 C,12,B13,6,A12,5,D11,0
 H,14,B14,12,A13,6,D12,0
 H,14,B15,12,A14,6,D13,0
 H,14,B16,12,A15,6,D14,0
      Variables:
 B1=1.39054559
 B2=1.38778658
 B3=1.3933091
 B4=1.38360851
 B5=1.40524447
 B6=1.08009395
 B7=1.08250709
 B8=1.0809642
 B9=1.0824176
 B10=1.08377606
 B11=1.38560695
 B12=1.00530062
 B13=1.44676975
 B14=1.08830977
 B15=1.0917012
 B16=1.09743683
 A1=121.14272552
 A2=118.73354162
 A3=120.74592103
 A4=120.85215517
 A5=119.38659895
 A6=118.93844799
 A7=120.68191716
 A8=120.01349787
 A9=119.9624289
 A10=119.57244969
 A11=114.42607912
 A12=122.21995045
 A13=108.73140721
 A14=110.87256432
 A15=113.3074437
 D1=-0.05786022
 D2=-0.17035873
 D3=0.06208857
 D4=-179.71497411
 D5=-179.88211142
 D6=179.83442545
 D7=179.84769806
 D8=-179.51779034
 D9=-178.08019417
 D10=-20.01772147
 D11=-166.81486516
 D12=175.31315941
 D13=-66.78999596
 D14=54.72957478


 


 


  MeAniline_zm.html

  Last modified: 8 Jan 2015