Accuracy

rep739sys046g08pt100ab    628 rep739sys046g08pt100ab

(Previous)     (Back)     (Next)         Geometry from http://www.nciatlas.org/

   

    #  Species Formula
   618 rep739sys044g03pt100abC2H3NClBr
   619 rep739sys044g04pt100abC2H6ClBr
   620 rep739sys045g01pt100abC2N2Br2
   621 rep739sys045g02pt100abC2H3NBr2
   622 rep739sys045g03pt100abC2H6Br2
   623 rep739sys046g02pt100abCH2NI
   624 rep739sys046g03pt100abC3H2NI
   625 rep739sys046g04pt100abHCNFI
   626 rep739sys046g05pt100abC2H4NI
   627 rep739sys046g07pt100abCH5I
   628 rep739sys046g08pt100ab C3H5I
   629 rep739sys046g09pt100abCH4FI
   630 rep739sys046g10pt100abC2H7I
   631 rep739sys047g01pt100abC7H6NI
   632 rep739sys047g02pt100abC3H4NI
   633 rep739sys047g03pt100abC3H2NI
   634 rep739sys047g04pt100abC2H4NI
   635 rep739sys047g05pt100abC7H9I
   636 rep739sys047g06pt100abC3H7I
   637 rep739sys047g07pt100abC3H5I
   638 rep739sys047g08pt100abC2H7I 


  
    CHARGE=0
rep739sys046g08pt100ab
H=2.796+rep739sys046g08pt100a+rep739sys046g08pt100b HR=NCIA HWT=10
  C    -2.15572285 +0   0.00000000 +0  -2.10000000 +0
  I     0.00000000 +1   0.00000000 +0  -2.10000000 +0
  H    -2.47911693 +0   1.03349130 +1  -2.10000000 +0
  H    -2.47994031 +0  -0.51585728 +0  -2.99503257 +0
  H    -2.47988418 +0  -0.51634673 +0  -1.20631410 +0
  C     0.00000000 +0   0.00000000 +0   1.34756713 +0
  C     0.00080385 +0  -0.00003338 +0   2.54344770 +0
  H     0.00000000 +0   0.00000000 +0   0.28612000 +0
  H     0.00180124 +0   0.00003303 +0   3.60486656 +0