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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. |
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