Accuracy

rep739sys004g25pt100ab    215 rep739sys004g25pt100ab

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

   

    #  Species Formula
   205 rep739sys004g13pt100abC3H7N
   206 rep739sys004g14pt100abCH6NF
   207 rep739sys004g15pt100abC2H9N
   208 rep739sys004g17pt100abCH5NO2
   209 rep739sys004g18pt100abC3H5NO2
   210 rep739sys004g19pt100abCH4NO2F
   211 rep739sys004g20pt100abC2H7NO2
   212 rep739sys004g22pt100abC5H7N
   213 rep739sys004g23pt100abC7H7N
   214 rep739sys004g24pt100abC5H6NF
   215 rep739sys004g25pt100ab C6H9N
   216 rep739sys005g01pt100abC6H9N
   217 rep739sys005g02pt100abC2H7N
   218 rep739sys005g03pt100abC2H5N
   219 rep739sys005g04pt100abC7H7N
   220 rep739sys005g05pt100abC3H5N
   221 rep739sys005g06pt100abC3H3N
   222 rep739sys005g07pt100abCH7N
   223 rep739sys005g08pt100abC2H5N
   224 rep739sys005g09pt100abC7H11N
   225 rep739sys005g10pt100abC3H9N 


  
    CHARGE=0
rep739sys004g25pt100ab
H=2.613+rep739sys004g25pt100a+rep739sys004g25pt100b HR=NCIA HWT=10
  C    -0.17544669 +0  -2.00746719 +0   1.57780803 +0
  C    -0.82944669 +1  -2.99346719 +0   2.30680803 +0
  C    -2.21544669 +0  -3.05346719 +1   2.24580803 +0
  C    -2.88544669 +0  -2.12646719 +0   1.45880803 +0
  C    -2.13844669 +0  -1.17946719 +0   0.76780803 +0
  N    -0.80744669 +0  -1.11246719 +0   0.81880803 +0
  H     0.90655331 +0  -1.93346719 +0   1.60380803 +0
  H    -0.26344669 +0  -3.69346719 +0   2.90580803 +0
  H    -2.76044669 +0  -3.80646719 +0   2.79880803 +0
  H    -3.96344669 +0  -2.13346719 +0   1.37980803 +0
  H    -2.63044669 +0  -0.44146719 +0   0.14480803 +0
  C     0.73344680 +0   1.01051314 +0  -0.74376691 +0
  H     0.18450157 +0   0.25419875 +0  -0.18709764 +0
  H     1.24421574 +0   1.67317740 +0  -0.04781563 +0
  H     1.46464126 +0   0.52836972 +0  -1.38755366 +0
  H     0.04013096 +0   1.58825603 +0  -1.35114759 +0