[molpro-user] point group identification problem

[raman v]

I must also add two things here:  when I adjust the coordinate in such a way
that angle 2-1-3 becomes 0.0, this consequents in angle 1-2-3 becoming
179.999...

Secondly if I just give the three carbon atoms without the hydrogen atoms,
the angles are nevertheless the same but the program approximates it to the
abelian C2v group.


On Tue, Dec 21, 2010 at 5:07 PM, raman v <vraman16 at gmail.com> wrote:

> Many thanks for the prompt response from Peter and Sham. I did change the Z
> coordinate of the last hydrogen and resubmitted using the same input that I
> had mailed last time. It was indeed identified as C2v. so using this
> corrected coordinate when I submitted the EOM job, once again it identified
> it as Cs. I have appended herewith the relevant portion of the output file
> of the EOM job where you can see the input coordinate as well as the point
> group identification by the program.
>
> =========================================================================
>
>  Geometry written to block  1 of record 700
>
>
>  Point group  Cs
>
>
>
>  ATOMIC COORDINATES
>
>  NR  ATOM    CHARGE       X              Y              Z
>
>    1  C       6.00    0.000000000    0.000000000    0.277171401
>    2  C       6.00    0.000000000    0.000000000    1.025368410
>    3  C       6.00    0.000000000    0.000000000    2.367681277
>    4  H       1.00    0.000000000   -0.924341858    2.942060857
>    5  H       1.00    0.000000000    0.924341858    2.942060857
>
>  CAUTION
>  VERY SHORT BOND LENGTHS PRESENT - IS THIS RIGHT?
>
>
>  Bond lengths in Bohr (Angstrom)
>
>  1-2  0.748197009  1-3  2.090509876  1-4  2.820645969  1-5  2.820645969
> 2-3  1.342312867
>      (0.395928805)     (1.106250182)     (1.492621562)
> (1.492621562)     (0.710321377)
>
>  2-4  2.127937454  2-5  2.127937454  3-4  1.088264569  3-5  1.088264569
>      (1.126056003)     (1.126056003)     (0.575884807)     (0.575884807)
>
>  Bond angles
>
>   1-2-3  180.00000000   1-2-4  154.25390041   1-2-5  154.25390041
> 1-3-2    0.00000000
>
>   1-3-4  121.85652945   1-3-5  121.85652945   1-4-2    6.61651767   1-4-3
> 39.01388864
>
>   1-5-2    6.61651767   1-5-3   39.01388864   2-1-3    0.00000085
> 2-1-4   19.12958192
>
>   2-1-5   19.12958192   2-3-4  121.85652945   2-3-5  121.85652945
> 2-4-3   32.39737096
>
>   2-5-3   32.39737096   3-1-4   19.12958192   3-1-5   19.12958192   3-2-4
> 25.74609959
>
>   3-2-5   25.74609959   4-1-5   38.25916383   4-2-5   51.49219918   4-3-5
> 116.28694111
>
>
> =================================================================================
>
> You may please see that angle 1-2-3 is 180.00 whereas angle 2-1-3 is
> 0.00000085. The other angles and bond lengths that I have highlighted in
> yellow are in fact perfect and thus, due to this angle 2-1-3 alone that the
> program is identifying it as Cs.
>
> Regards
> raman
>
>
>


-- 
Regards,
V. Ramanathan.

"To grow old is mandatory, to mature is optional."

"Knowledge is like food. We can share it only if we have it."
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