.. DO NOT EDIT.
.. THIS FILE WAS AUTOMATICALLY GENERATED BY SPHINX-GALLERY.
.. TO MAKE CHANGES, EDIT THE SOURCE PYTHON FILE:
.. "api/gallery/structure/vsepr/plot_01_vsepr_geometries.py"
.. LINE NUMBERS ARE GIVEN BELOW.

.. only:: html

    .. note::
        :class: sphx-glr-download-link-note

        :ref:`Go to the end <sphx_glr_download_api_gallery_structure_vsepr_plot_01_vsepr_geometries.py>`
        to download the full example code.

.. rst-class:: sphx-glr-example-title

.. _sphx_glr_api_gallery_structure_vsepr_plot_01_vsepr_geometries.py:


VSEPR geometry prediction: from steric number to real 3D coordinates
======================================================================

Builds four molecules spanning the five idealized electron-domain
polyhedra -- methane (AX4E0, tetrahedral), water (AX2E2, bent from a
tetrahedral parent), sulfur tetrafluoride (AX4E1, seesaw from a trigonal
bipyramidal parent), and xenon tetrafluoride (AX4E2, square planar from
an octahedral parent) -- via
:func:`~chemistrykit.structure.systems.vsepr.build_vsepr_molecule`, and
verifies the exact idealized bond angles each shape predicts.

.. GENERATED FROM PYTHON SOURCE LINES 15-31

.. code-block:: Python

    import matplotlib.pyplot as plt

    from chemistrykit.structure.systems.vsepr import VSEPRGeometry, build_vsepr_molecule
    from chemistrykit.structure.visualizers.structure_plots import plot_molecule_3d

    shapes = {
        "methane (AX4E0)": (4, 0, "C", "H", 1.09),
        "water (AX2E2)": (4, 2, "O", "H", 0.96),
        "sulfur tetrafluoride (AX4E1)": (5, 1, "S", "F", 1.60),
        "xenon tetrafluoride (AX4E2)": (6, 2, "Xe", "F", 1.95),
    }
    molecules = {}
    for name, (steric_number, lone_pairs, central, ligand, length) in shapes.items():
        molecules[name] = build_vsepr_molecule(steric_number, lone_pairs, bond_length=length, central_symbol=central, ligand_symbol=ligand)
        print(f"{name}: {VSEPRGeometry(steric_number, lone_pairs).shape_name}")





.. rst-class:: sphx-glr-script-out

 .. code-block:: none

    methane (AX4E0): tetrahedral
    water (AX2E2): bent
    sulfur tetrafluoride (AX4E1): seesaw
    xenon tetrafluoride (AX4E2): square planar




.. GENERATED FROM PYTHON SOURCE LINES 32-35

Each shape's characteristic bond angle is the *exact* idealized
polyhedron angle -- 109.47 degrees for every tetrahedral-parent shape,
90/180 degrees for the octahedral-parent square-planar XeF4:

.. GENERATED FROM PYTHON SOURCE LINES 35-45

.. code-block:: Python


    methane = molecules["methane (AX4E0)"]
    water = molecules["water (AX2E2)"]
    xef4 = molecules["xenon tetrafluoride (AX4E2)"]

    print(f"CH4 H-C-H angle: {methane.bond_angle(1, 0, 2):.4f} degrees")
    print(f"H2O H-O-H angle: {water.bond_angle(1, 0, 2):.4f} degrees")
    print(f"XeF4 F-Xe-F (trans) angle: {xef4.bond_angle(1, 0, 2):.4f} degrees")
    print(f"XeF4 F-Xe-F (cis) angle: {xef4.bond_angle(1, 0, 3):.4f} degrees")





.. rst-class:: sphx-glr-script-out

 .. code-block:: none

    CH4 H-C-H angle: 109.4712 degrees
    H2O H-O-H angle: 109.4712 degrees
    XeF4 F-Xe-F (trans) angle: 180.0000 degrees
    XeF4 F-Xe-F (cis) angle: 90.0000 degrees




.. GENERATED FROM PYTHON SOURCE LINES 46-47

Plot all four geometries side by side:

.. GENERATED FROM PYTHON SOURCE LINES 47-55

.. code-block:: Python


    fig = plt.figure(figsize=(11, 9))
    for i, (name, molecule) in enumerate(molecules.items(), start=1):
        ax = fig.add_subplot(2, 2, i, projection="3d")
        plot_molecule_3d(molecule, ax=ax)
        ax.set_title(name, fontsize=10)
    fig.tight_layout()
    plt.show()



.. image-sg:: /api/gallery/structure/vsepr/images/sphx_glr_plot_01_vsepr_geometries_001.png
   :alt: methane (AX4E0), water (AX2E2), sulfur tetrafluoride (AX4E1), xenon tetrafluoride (AX4E2)
   :srcset: /api/gallery/structure/vsepr/images/sphx_glr_plot_01_vsepr_geometries_001.png
   :class: sphx-glr-single-img






.. rst-class:: sphx-glr-timing

   **Total running time of the script:** (0 minutes 0.172 seconds)


.. _sphx_glr_download_api_gallery_structure_vsepr_plot_01_vsepr_geometries.py:

.. only:: html

  .. container:: sphx-glr-footer sphx-glr-footer-example

    .. container:: sphx-glr-download sphx-glr-download-jupyter

      :download:`Download Jupyter notebook: plot_01_vsepr_geometries.ipynb <plot_01_vsepr_geometries.ipynb>`

    .. container:: sphx-glr-download sphx-glr-download-python

      :download:`Download Python source code: plot_01_vsepr_geometries.py <plot_01_vsepr_geometries.py>`

    .. container:: sphx-glr-download sphx-glr-download-zip

      :download:`Download zipped: plot_01_vsepr_geometries.zip <plot_01_vsepr_geometries.zip>`


.. only:: html

 .. rst-class:: sphx-glr-signature

    `Gallery generated by Sphinx-Gallery <https://sphinx-gallery.github.io>`_