MP2/6-311+G(d,p) optimized structure of 1-Iodoadamantane

 C
 H,1,B1
 H,1,B2,2,A1
 C,1,B3,2,A2,3,D1,0
 H,4,B4,1,A3,2,D2,0
 C,1,B5,4,A4,5,D3,0
 H,6,B6,1,A5,4,D4,0
 C,6,B7,1,A6,4,D5,0
 H,8,B8,6,A7,1,D6,0
 H,8,B9,6,A8,1,D7,0
 C,4,B10,1,A9,6,D8,0
 H,11,B11,4,A10,1,D9,0
 H,11,B12,4,A11,1,D10,0
 C,11,B13,4,A12,1,D11,0
 C,14,B14,11,A13,4,D12,0
 H,15,B15,14,A14,11,D13,0
 H,15,B16,14,A15,11,D14,0
 C,4,B17,1,A16,6,D15,0
 H,18,B18,4,A17,1,D16,0
 H,18,B19,4,A18,1,D17,0
 C,6,B20,1,A19,4,D18,0
 H,21,B21,6,A20,1,D19,0
 H,21,B22,6,A21,1,D20,0
 C,21,B23,6,A22,1,D21,0
 H,24,B24,21,A23,6,D22,0
 I,14,B25,11,A24,4,D23,0
      Variables:
 B1=1.09848599
 B2=1.09847255
 B3=1.53525545
 B4=1.0979172
 B5=1.53525545
 B6=1.0979172
 B7=1.54109094
 B8=1.09740291
 B9=1.09740291
 B10=1.54109094
 B11=1.09740291
 B12=1.09740291
 B13=1.53093756
 B14=1.53093756
 B15=1.09740291
 B16=1.09740291
 B17=1.53525545
 B18=1.09847255
 B19=1.09848599
 B20=1.53525545
 B21=1.09847255
 B22=1.09848599
 B23=1.53525545
 B24=1.0979172
 B25=2.19906687
 A1=107.45817407
 A2=110.00260391
 A3=109.82491546
 A4=109.4626284
 A5=109.82491546
 A6=109.41692175
 A7=110.16893752
 A8=110.16893752
 A9=109.41692175
 A10=110.16893752
 A11=110.16893752
 A12=108.67516955
 A13=110.17442554
 A14=110.0199969
 A15=110.0199969
 A16=109.67115688
 A17=109.94601881
 A18=110.00260391
 A19=109.67115688
 A20=109.94601881
 A21=110.00260391
 A22=109.4626284
 A23=109.82491546
 A24=108.75851577
 D1=-119.67289386
 D2=58.47666999
 D3=179.45558181
 D4=-179.45558181
 D5=-60.25768086
 D6=-60.51692929
 D7=-179.30473436
 D8=60.25768086
 D9=179.30473436
 D10=60.51692929
 D11=-60.08916818
 D12=-60.88248833
 D13=-178.41947043
 D14=-59.81555291
 D15=-59.76497011
 D16=-61.10834917
 D17=-179.25611807
 D18=59.76497011
 D19=61.10834917
 D20=179.25611807
 D21=-59.76497011
 D22=-179.45558181
 D23=180.
 
 
  1_Iodoadamantane_zm.html
  Last modified: 17 July 2009