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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. |
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