File: allene.mop

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mopac 22.0.6%2Bdfsg-1
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file content (19 lines) | stat: -rw-r--r-- 739 bytes parent folder | download | duplicates (3) 
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*
*    36.854
*
 SYMMETRY PM7
Allene
 I=10.07 IR=LLNBS82 HR=C&P1970 H=45.63,0.27
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.30120333 +1    0.0000000 +0    0.0000000 +0     1     0     0
  H     1.08136619 +1  123.6584142 +1    0.0000000 +0     2     1     0
  H     1.08136619 +0  123.6584142 +0  180.0000000 +0     2     1     3
 XX     5.00000000 +0   90.0000000 +0    0.0000000 +0     1     2     3
  C     1.30120333 +0   90.0000000 +0  180.0000000 +0     1     5     2
  H     1.08136619 +0  123.6584142 +0   90.0000000 +0     6     1     5
  H     1.08136619 +0  123.6584142 +0  -90.0000000 +0     6     1     5
 
   2  1    6
   3  1    4    7    8
   3  2    4    7    8