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                     BUTOXY                                                                         
          LATEST UPDATE JULY 25 1991
 NUMBER OF ATOMS:   14

 ATOM NO.  ATTACHED TO   BOND   DIHEDRAL  BOND LENGTH    MASS
                         ANGLE   ANGLE
                      (DEGREES) (DEGREES)  (ANGSTROM)    (AMU)
    1         0           0.00      0.00     0.000       1.008
    2         1           0.00      0.00     1.090      12.000
    3         2         109.47     60.00     1.090       1.008
    4         2         109.47    -60.00     1.090       1.008
    5         2         109.47    180.00     1.540      12.000
    6         5         109.47     60.00     1.090       1.008
    7         5         109.47    -60.00     1.090       1.008
    8         5         109.47    180.00     1.540      12.000
    9         8         109.47     60.00     1.090       1.008
   10         8         109.47    -60.00     1.090       1.008
   11         8         109.47    180.00     4.390      12.000
   12        11         120.00     60.00     1.090       1.008
   13        11         120.00    -60.00     1.090       1.008
   14        11         120.00    180.00     1.230      16.000


          CARTESIAN COORDINATES:

 ATOM     MASS      X            Y          Z

    1     1.008    0.0000    0.0000    0.0000
    2    12.000    1.0900    0.0000    0.0000
    3     1.008    1.4533    0.5138    0.8900
    4     1.008    1.4533    0.5138   -0.8900
    5    12.000    1.6033   -1.4519    0.0000
    6     1.008    1.2399   -1.9657   -0.8900
    7     1.008    1.2399   -1.9657    0.8900
    8    12.000    3.1433   -1.4519    0.0000
    9     1.008    3.5066   -0.9381    0.8900
   10     1.008    3.5066   -0.9381   -0.8900
   11    12.000    4.6065   -5.5909    0.0000
   12     1.008    4.3432   -6.2621   -0.8175
   13     1.008    4.3432   -6.2621    0.8175
   14    16.000    5.8158   -5.8157    0.0000


          DISTANCES:

      1    2    3    4    5    6    7    8    9   10   11   12   13   14
  2 1.09
  3 1.78 1.09
  4 1.78 1.09 1.78
  5 2.16 1.54 2.16 2.16
  6 2.49 2.16 3.06 2.49 1.09
  7 2.49 2.16 2.49 3.06 1.09 1.78
  8 3.46 2.51 2.74 2.74 1.54 2.16 2.16
  9 3.74 2.74 2.51 3.08 2.16 3.06 2.49 1.09
 10 3.74 2.74 3.08 2.51 2.16 2.49 3.06 1.09 1.78
 11 7.24 6.60 6.93 6.93 5.11 5.03 5.03 4.39 4.86 4.86
 12 7.66 7.10 7.56 7.37 5.60 5.30 5.57 5.02 5.65 5.39 1.09
 13 7.66 7.10 7.37 7.56 5.60 5.57 5.30 5.02 5.39 5.65 1.09 1.63
 14 8.22 7.49 7.74 7.74 6.07 6.05 6.05 5.12 5.47 5.47 1.23 1.74 1.74


  CARTESIAN COORDINATES IN PRINCIPAL AXES SYSTEM: 

 ATOM     MASS      X            Y          Z

    1     1.008    0.0000   -0.9406    4.2803
    2    12.000    0.0000   -0.0593    3.6388
    3     1.008    0.8900    0.5368    3.8405
    4     1.008   -0.8900    0.5368    3.8405
    5    12.000    0.0000   -0.4987    2.1629
    6     1.008   -0.8900   -1.0949    1.9613
    7     1.008    0.8900   -1.0949    1.9613
    8    12.000    0.0000    0.7464    1.2566
    9     1.008    0.8900    1.3425    1.4582
   10     1.008   -0.8900    1.3425    1.4582
   11    12.000    0.0000   -0.5062   -2.9509
   12     1.008   -0.8175   -1.1141   -3.3386
   13     1.008    0.8175   -1.1141   -3.3386
   14    16.000    0.0000    0.3392   -3.8443


 PRINCIPAL MOMENTS OF INERTIA (AMU ANGSTROM**2)
     682.293     663.777      30.791

 IM = (IA*IB*IC)**(1/3)=     240.699


                    CALCULATION OF HINDRANCES

 NUMBER OF ATOMS IN MOIETY A =         10
 INDEX OF PIVOT ATOM IN A =             8
 INDEX OF PIVOT ATOM IN B =            11

 INDEXES OF ATOMS IN MOIETY A:         INDEX     MASS
                                         1       1.0
                                         2      12.0
                                         3       1.0
                                         4       1.0
                                         5      12.0
                                         6       1.0
                                         7       1.0
                                         8      12.0
                                         9       1.0
                                        10       1.0


 ATOM   MASS    RADIUS
  1    12.000     1.720
  2     1.008     1.270
  3    12.000     1.720
  4     1.008     1.270
  5     1.008     1.270
  6    12.000     1.720
  7     1.008     1.270
  8     1.008     1.270
  9     1.008     1.270
 10     1.008     1.270
 11    12.000     1.720
 12     1.008     1.270
 13     1.008     1.270
 14    16.000     1.690

                    ********************


 AS AN AVERAGE OVER THE EULER COORDINATE PHI
 TOTAL HINDRANCE ANGLE =     5.690 RADIANS = 326 DEGREES

 THE AVERAGE HINDRANCE (OVER PHI) IN THE EULER 
 COORDINATE THETA IS      2.845 RADIANS = 163 DEGREES

                    ********************



 PRINCIPAL MOMENTS OF INERTIA AROUND PIVOT
     138.616     129.698      18.498 (AMU ANGSTROM**2)

               -------------------------------------------
          ROTATIONAL CONSTANT B FOR 2-DIMENSIONAL HINDERED ROTOR =
           1.285E-01 CM-1 (COS THETA HINDRANCE TERM INCLUDED)
               -------------------------------------------


               -------------------------------------------
              ROTATIONAL CONSTANT B FOR 2-DIMENSIONAL FREE ROTOR =
           1.257E-01 CM-1
               -------------------------------------------



         *****  ROTATION ABOUT OTHER PIVOT ATOM *****



                    ********************

  MOIETIES ARE UNHINDERED

                    ********************



 PRINCIPAL MOMENTS OF INERTIA AROUND PIVOT
      25.593      25.254       2.356 (AMU ANGSTROM**2)

               -------------------------------------------
              ROTATIONAL CONSTANT B FOR 2-DIMENSIONAL FREE ROTOR =
           6.628E-01 CM-1
               -------------------------------------------



           ROTATIONAL CONSTANT B FOR OVERALL TORSION = 8.062E+00 CM-1
Modified: Fri Dec 15 17:00:00 1995 GMT
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