(Polar molecules, Non-polar molecules, etc.)
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The shape is determined by the position of the nucleus and its electrons. Position or geometry does not take into account the additional areas of electron density that are pushing the electrons in the ideal structure. The position does, however, take into account the electron affinity of different elements and how their position on the periodic table affects the structure. I do not think we will ever have to calculate the position and shape, we have to determine both.