Accuracy

rep739sys001g05pt100ab    161 rep739sys001g05pt100ab

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

   

    #  Species Formula
   151 32 Trichloromethanol - waterCH3O2Cl3
   152 33 HF - methanolCH5OF
   153 34 HCl - methanolCH5OCl
   154 35 HBr - methanolCH5OBr
   155 36 HI - methanolCH5OI
   156 37 HF - methylamineCH6NF
   157 38 HCl - methylamineCH6NCl
   158 39 methanol - fluoromethaneC2H7OF
   159 40 methanol - chloromethaneC2H7OCl
   160 rep739sys001g03pt100abH4
   161 rep739sys001g05pt100ab C2H4
   162 rep739sys001g06pt100abC4H4
   163 rep739sys001g08pt100abH3F
   164 rep739sys001g09pt100abC2H3F
   165 rep739sys001g10pt100abH2F2
   166 rep739sys001g12pt100abCH6
   167 rep739sys001g13pt100abC3H6
   168 rep739sys001g14pt100abCH5F
   169 rep739sys001g15pt100abC2H8
   170 rep739sys002g02pt100abC6H8
   171 rep739sys002g04pt100abC2H6 


  
    CHARGE=0
rep739sys001g05pt100ab
H=2.755+rep739sys001g05pt100a+rep739sys001g05pt100b HR=NCIA HWT=10
  C     0.05261064 +0  -1.10657715 +0  -1.49589590 +0
  C     0.08561064 +1  -1.81757715 +0  -2.45689590 +0
  H     0.02261064 +0  -0.47557715 +1  -0.64289590 +0
  H     0.11461064 +0  -2.44857715 +0  -3.30989589 +0
  H    -0.02300859 +0   0.48394731 +0   0.65421086 +0
  H    -0.04396786 +0   0.92479067 +0   1.25015284 +0