Examples of such properties are structure ( i.e. the expected positions of the constituent atoms ) , absolute and relative ( interaction ) energies , electronic charge distributions , dipoles and higher multipole moments , vibrational frequencies , reactivity or other spectroscopic quantities , and cross sections for collision with other particles .
Computational chemistry can predict structure ( that is , the expected positions of the molecule 's atoms ) , absolute and relative ( interaction ) energies , electronic charge distributions , dipoles and higher multipole moments , vibrational frequencies , reactivity or other spectroscopic quantities , and cross sections for collision with other particles .