MP2/6-311+G(d,p) optimized structure of t-butyl iodide

 I
 C,1,B1
 C,2,B2,1,A1
 C,2,B3,1,A2,3,D1,0
 C,2,B4,1,A3,4,D2,0
 H,3,B5,2,A4,1,D3,0
 H,3,B6,2,A5,1,D4,0
 H,3,B7,2,A6,1,D5,0
 H,4,B8,2,A7,1,D6,0
 H,4,B9,2,A8,1,D7,0
 H,4,B10,2,A9,1,D8,0
 H,5,B11,2,A10,1,D9,0
 H,5,B12,2,A11,1,D10,0
 H,5,B13,2,A12,1,D11,0
      Variables:
 B1=2.20472349
 B2=1.52548931
 B3=1.52548931
 B4=1.52548931
 B5=1.09325502
 B6=1.09325502
 B7=1.09832817
 B8=1.09325502
 B9=1.09325502
 B10=1.09832817
 B11=1.09325502
 B12=1.09325502
 B13=1.09832817
 A1=107.83428986
 A2=107.83428986
 A3=107.83428986
 A4=111.45132049
 A5=111.45132049
 A6=108.31071242
 A7=111.45132049
 A8=111.45132049
 A9=108.31071242
 A10=111.45132049
 A11=111.45132049
 A12=108.31071242
 D1=120.
 D2=120.
 D3=-60.77991994
 D4=60.77991994
 D5=180.
 D6=60.77991994
 D7=-60.77991994
 D8=180.
 D9=60.77991994
 D10=-60.77991994
 D11=180.
 
 --------------------------------------------------------------
 
MP2/6-311+G(2d,p) optimized structure of t-butyl iodide

 B1=2.17791423
 B2=1.52157053
 B3=1.52157053
 B4=1.52157053
 B5=1.09148608
 B6=1.09148608
 B7=1.09629754
 B8=1.09148608
 B9=1.09148608
 B10=1.09629754
 B11=1.09148608
 B12=1.09148608
 B13=1.09629754
 A1=107.98913272
 A2=107.98913272
 A3=107.98913272
 A4=111.52409357
 A5=111.52409357
 A6=108.43152321
 A7=111.52409357
 A8=111.52409357
 A9=108.43152321
 A10=111.52409357
 A11=111.52409357
 A12=108.43152321
 D1=120.
 D2=120.
 D3=-60.83383507
 D4=60.83383507
 D5=180.
 D6=60.83383507
 D7=-60.83383507
 D8=180.
 D9=60.83383507
 D10=-60.83383507
 D11=180.
 
 --------------------------------------------------------------
MP2/6-311+G(3d,3p) optimized structure of t-butyl iodide

 B1=2.18983188
 B2=1.52208589
 B3=1.52208589
 B4=1.52208589
 B5=1.08844828
 B6=1.08844828
 B7=1.09332935
 B8=1.08844828
 B9=1.08844828
 B10=1.09332935
 B11=1.08844828
 B12=1.08844828
 B13=1.09332935
 A1=107.81701754
 A2=107.81701754
 A3=107.81701754
 A4=111.40783795
 A5=111.40783795
 A6=108.33741869
 A7=111.40783795
 A8=111.40783795
 A9=108.33741869
 A10=111.40783795
 A11=111.40783795
 A12=108.33741869
 D1=120.
 D2=120.
 D3=-60.74614449
 D4=60.74614449
 D5=180.
 D6=60.74614449
 D7=-60.74614449
 D8=180.
 D9=60.74614449
 D10=-60.74614449
 D11=180.
 
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  Last modified: 17 August 2009