Accuracy

rep739sys004g13pt100ab    205 rep739sys004g13pt100ab

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

   

    #  Species Formula
   195 rep739sys003g10pt100abC2H8
   196 rep739sys004g02pt100abH5N
   197 rep739sys004g03pt100abC2H5N
   198 rep739sys004g05pt100abCH3N
   199 rep739sys004g06pt100abC3H3N
   200 rep739sys004g07pt100abH4NF
   201 rep739sys004g08pt100abCH2NF
   202 rep739sys004g09pt100abCH7N
   203 rep739sys004g10pt100abC2H5N
   204 rep739sys004g12pt100abCH7N
   205 rep739sys004g13pt100ab C3H7N
   206 rep739sys004g14pt100abCH6NF
   207 rep739sys004g15pt100abC2H9N
   208 rep739sys004g17pt100abCH5NO2
   209 rep739sys004g18pt100abC3H5NO2
   210 rep739sys004g19pt100abCH4NO2F
   211 rep739sys004g20pt100abC2H7NO2
   212 rep739sys004g22pt100abC5H7N
   213 rep739sys004g23pt100abC7H7N
   214 rep739sys004g24pt100abC5H6NF
   215 rep739sys004g25pt100abC6H9N 


  
    CHARGE=0
rep739sys004g13pt100ab
H=2.842+rep739sys004g13pt100a+rep739sys004g13pt100b HR=NCIA HWT=10
  N     0.90760737 +0  -0.90314390 +0  -0.95946858 +0
  C     2.25360737 +1  -0.33014390 +0  -0.92246858 +0
  H     0.54060737 +0  -0.90514390 +1  -1.90146858 +0
  H     2.61560737 +0  -0.32914390 +0   0.10553142 +0
  H     2.20960737 +0   0.70885610 +0  -1.24946858 +0
  H     2.99660737 +0  -0.84714390 +0  -1.54146858 +0
  H     0.91460737 +0  -1.86414390 +0  -0.64546858 +0
  C    -0.63714441 +0   0.63401104 +0   0.67355122 +0
  C    -1.31615644 +0   1.30859959 +0   1.39049191 +0
  H    -0.03503364 +0   0.03486135 +0   0.03703549 +0
  H    -1.91902447 +0   1.90711864 +0   2.02683779 +0