Computational chemistry is used to model molecular system prior to synthesizing that molecule in the laboratory. Although computational models may not be perfect, they are often good enough to rule out 90% of possible compounds as being unsuitable for their intended use. Computational chemistry is also used to understand some problem completely.
There are some properties of a molecule that can be obtained computationally more easily than by experimental means. There are also insights into molecular bonding, which can be obtained from the results of computations that cannot be obtained from any experimental method. Thus, many experimental chemists are now using computational modelling to gain additional understanding of the compounds being examined in the laboratory.