MP2/6-311+G(2d,2p) optimized structure of
Thiomorpholine (eq, chair)
 
 C
 C,1,B1
 S,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,6,B6,1,A5,2,D4,0
 H,1,B7,6,A6,5,D5,0
 H,1,B8,6,A7,5,D6,0
 H,2,B9,1,A8,6,D7,0
 H,2,B10,1,A9,6,D8,0
 H,4,B11,3,A10,2,D9,0
 H,4,B12,3,A11,2,D10,0
 H,5,B13,4,A12,3,D11,0
 H,5,B14,4,A13,3,D12,0
      Variables:
 B1=1.51823727
 B2=1.82016345
 B3=1.82016345
 B4=1.51823727
 B5=1.46256795
 B6=1.00986455
 B7=1.08924811
 B8=1.09707368
 B9=1.08767824
 B10=1.08701364
 B11=1.08767824
 B12=1.08701364
 B13=1.08924811
 B14=1.09707368
 A1=111.81530124
 A2=96.61129887
 A3=111.81530124
 A4=110.06542747
 A5=109.43099091
 A6=107.8220625
 A7=112.49806272
 A8=109.87547075
 A9=110.7012246
 A10=109.55509572
 A11=106.0145498
 A12=109.23529314
 A13=108.82672012
 D1=-53.19353344
 D2=53.19353344
 D3=63.35160395
 D4=169.74694684
 D5=172.79830276
 D6=53.40966963
 D7=-58.52380142
 D8=-178.68315981
 D9=-68.86583524
 D10=173.92564383
 D11=178.44801347
 D12=60.35517848



 


 


  Thiomorpholine_zm.html

  Last modified: 5 Sept 2011