Benzene Specs

Z-Matrix

 C 
  C    1 r2 
  C    2 r3    1 a3
  C    3 r4    2 a4    1 d4
  C    4 r5    3 a5    2 d5
  C    5 r6    4 a6    3 d6
  H    3 r7    2 a7    1 d7
  H    2 r8    1 a8    3 d8
  H    1 r9    2 a9    3 d9
  H    4 r10    3 a10    2 d10
  H    5 r11    4 a11    3 d11
  H    6 r12    5 a12    4 d12
Variables:
r2= 1.3968
r3= 1.3968
a3= 120.00
r4= 1.3968
a4= 120.00
d4=   0.01
r5= 1.3968
a5= 120.00
d5= 359.98
r6= 1.3968
a6= 119.99
d6=   0.01
r7= 1.1022
a7= 120.00
d7= 180.00
r8= 1.1021
a8= 119.98
d8= 180.00
r9= 1.1022
a9= 120.02
d9= 180.00
r10= 1.1021
a10= 120.00
d10= 179.98
r11= 1.1022
a11= 120.00
d11= 180.00
r12= 1.1021
a12= 120.03
d12= 179.98



Cartesian Coordinates 1
These are Cartesian Coordinates for use in a benzene optimization.


12
  C    1   -4.461121    1.187057   -0.028519  
  C    2   -3.066650    1.263428   -0.002700  
  C    3   -2.303848    0.094131    0.041626  
  C    4   -2.935547   -1.151550    0.059845
  C    5   -4.330048   -1.227982    0.034073 
  C    6   -5.092743   -0.058655   -0.010193  
  H    7   -1.203506    0.154419    0.062012  
  H    8   -2.568481    2.246445   -0.017380  
  H    9   -5.063248    2.109543   -0.063538  
  H   10   -2.333618   -2.074158    0.094513  
  H   11   -4.828415   -2.210938    0.048462   
  H   12   -6.193085   -0.118286   -0.030823   


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