Accuracy

rep739sys038g05pt100ab    576 rep739sys038g05pt100ab

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

   

    #  Species Formula
   566 rep739sys037g04pt100abHCNFBr
   567 rep739sys037g05pt100abC2H4NBr
   568 rep739sys037g07pt100abCH5Br
   569 rep739sys037g08pt100abC3H5Br
   570 rep739sys037g09pt100abCH4FBr
   571 rep739sys037g10pt100abC2H7Br
   572 rep739sys038g01pt100abC7H6NBr
   573 rep739sys038g02pt100abC3H4NBr
   574 rep739sys038g03pt100abC3H2NBr
   575 rep739sys038g04pt100abC2H4NBr
   576 rep739sys038g05pt100ab C7H9Br
   577 rep739sys038g06pt100abC3H7Br
   578 rep739sys038g07pt100abC3H5Br
   579 rep739sys038g08pt100abC2H7Br
   580 rep739sys039g01pt100abCH3N2Br
   581 rep739sys039g02pt100abHC2N2Br
   582 rep739sys039g03pt100abC2H5N2Br
   583 rep739sys039g04pt100abCH6NBr
   584 rep739sys039g05pt100abC2H4NBr
   585 rep739sys039g06pt100abC2H8NBr
   586 rep739sys039g07pt100abC2H3N2O2Br 


  
    CHARGE=0
rep739sys038g05pt100ab
H=2.310+rep739sys038g05pt100a+rep739sys038g05pt100b HR=NCIA HWT=10
  C    -1.95908703 +0   0.00000000 +0  -1.90000000 +0
 Br     0.00000000 +1   0.00000000 +0  -1.90000000 +0
  H    -2.28752522 +0   1.03205346 +1  -1.90000000 +0
  H    -2.28691933 +0  -0.51573941 +0  -2.79303855 +0
  H    -2.28719956 +0  -0.51645647 +0  -1.00593239 +0
  C     0.00000000 +0   0.00000000 +0   1.20968000 +0
  C     0.69625446 +0  -1.20516585 +0   1.20968000 +0
  C     2.08699282 +0  -1.20425661 +0   1.20968000 +0
  C     2.78135175 +0   0.00049168 +0   1.20920671 +0
  C     2.08595217 +0   1.20464623 +0   1.20970315 +0
  C     0.69459141 +0   1.20440217 +0   1.21011564 +0
  H    -1.08185508 +0  -0.00070980 +0   1.20996689 +0
  H     0.15498463 +0  -2.14143660 +0   1.20942367 +0
  H     2.62745310 +0  -2.14114436 +0   1.20866348 +0
  H     3.86320683 +0   0.00120148 +0   1.20891982 +0
  H     2.62636711 +0   2.14192828 +0   1.20946305 +0
  H     0.15240390 +0   2.14031280 +0   1.21010164 +0