n-Butane Specs

For this molecule, provided are a variety of versions of the coordinate system. You will need to think about how you need to re-work the numbers to successfully optimize with a fixed dihedral angle for the CCCC atoms.

Cartesian Coordinates 1 Notation:

14
C   1      1.42714  -1.35094   0.00000     1     2     5     6     7
C   2      0.00001  -0.77032   0.00000     1     1     3     8     9
C   3      0.00000   0.77029   0.00000     1     2     4    10    11
C   4     -1.42715   1.35093   0.00000     1     3    12    13    14
H   5      1.40790  -2.43539   0.00000     5     1
H   6      1.97222  -1.02189   0.87862     5     1
H   7      1.97222  -1.02189  -0.87862     5     1
H   8     -0.53712  -1.12632   0.87413     5     2
H   9     -0.53712  -1.12632  -0.87413     5     2
H   10     0.53716   1.12639  -0.87410     5     3
H   11     0.53716   1.12639   0.87410     5     3
H   12    -1.40786   2.43539   0.00000     5     4
H   13    -1.97229   1.02193   0.87861     5     4
H   14    -1.97229   1.02193  -0.87861     5     4

Cartesian Coordinates (xyz):

C            1.427139    -1.350941    0.000000
C            0.000010    -0.770321    0.000000
C            0.000000      0.770292    0.000000
C          -1.427146      1.350933    0.000000
H            1.407900    -2.435390    0.000000
H            1.972218    -1.021893    0.878617
H            1.972218    -1.021893   -0.878617
H          -0.537116    -1.126324     0.874129
H          -0.537116    -1.126324   -0.874129
H            0.537157     1.126395   -0.874096
H            0.537157     1.126395     0.874096
H          -1.407863     2.435388     0.000000
H          -1.972288     1.021935     0.878609
H          -1.972288     1.021935   -0.878609

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