Comparison of Structures of Crystalline Solids Predicted using PM6 with X-Ray (Home)

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201 Oxalic acid

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                      Unit Cell Parameters:       a      b      c   alpha   beta  gamma   Volume  Density
                                     X-Ray:     6.56   6.09   7.85  90.00  90.00  90.00    313.9   1.905
                                       PM6:     6.91   6.08   8.16  89.93  89.93  89.96    343.0   1.744
                 X-Ray                               PM6
 
For X-Ray structure, contact the CCDC: http://www.ccdc.cam.ac.uk/
  Optimized PM6 data set:
 MERS=(1,1,1) GNORM=5
  Oxalic acid

  O        -0.12498466 +1   -0.0583095 +1   -0.0477723 +1                      0.0000
  O         2.62548983 +1   -1.3183893 +1    1.5659023 +1                      0.0000
  C         2.73107262 +1   -1.0862853 +1    0.2569973 +1                      0.0000
  H         3.07642970 +1   -0.5980308 +1    2.1737408 +1                      0.0000
  C         1.96319899 +1   -2.1905900 +1   -0.5041135 +1                      0.0000
  O         1.37285492 +1   -3.1272646 +1   -0.0062768 +1                      0.0000
  O         2.04647902 +1   -1.9453591 +1   -1.8097981 +1                      0.0000
  H         1.58413198 +1   -2.6624644 +1   -2.4191998 +1                      0.0000
  O         3.33013485 +1   -0.1516034 +1   -0.2330352 +1                      0.0000
  O        -2.08134067 +1   -3.1259903 +1    3.8245251 +1                      0.0000
  O        -1.40480019 +1   -1.9648714 +1    5.6376772 +1                      0.0000
  C        -1.49583697 +1   -2.1890116 +1    4.3296539 +1                      0.0000
  H        -1.84909797 +1   -2.7032583 +1    6.2363063 +1                      0.0000
  C        -0.74029528 +1   -1.0735339 +1    3.5722611 +1                      0.0000
  O        -0.13513569 +1   -0.1418428 +1    4.0591213 +1                      0.0000
  O        -0.85994953 +1   -1.3046162 +1    2.2642405 +1                      0.0000
  H        -0.40222996 +1   -0.5956240 +1    1.6518407 +1                      0.0000
  O        -0.86204767 +1    1.1111066 +1   -1.8369259 +1                      0.0000
  C        -0.73445657 +1    0.8718362 +1   -0.5310244 +1                      0.0000
  H        -0.41105385 +1    0.3971641 +1   -2.4553043 +1                      0.0000
  C        -1.49600326 +1    1.9700544 +1    0.2455822 +1                      0.0000
  O        -2.09248283 +1    2.9071473 +1   -0.2451984 +1                      0.0000
  O        -1.40559851 +1    1.7316089 +1    1.5522465 +1                      0.0000
  H        -1.84954139 +1    2.4665022 +1    2.1556684 +1                      0.0000
  O         1.37426686 +1    2.9327136 +1    4.0767773 +1                      0.0000
  O         2.05870871 +1    1.7462955 +1    2.2839228 +1                      0.0000
  C         1.96775430 +1    1.9913935 +1    3.5898728 +1                      0.0000
  H         1.61290706 +1    2.4724526 +1    1.6738878 +1                      0.0000
  C         2.72706396 +1    0.8873337 +1    4.3615446 +1                      0.0000
  O         3.33477807 +1   -0.0396978 +1    3.8693990 +1                      0.0000
  O         2.60207359 +1    1.1101822 +1    5.6698420 +1                      0.0000
  H         3.04892192 +1    0.3813564 +1    6.2756471 +1                      0.0000
 Tv        -6.91399857 +1   -0.0150517 +1    0.0014234 +1 
 Tv         0.00851482 +1   -6.0792681 +1    0.0007061 +1 
 Tv        -0.01124746 +1   -0.0115830 +1   -8.1597858 +1