We should use mathematical methods in the all numerical calculations, to better understand physical and chemical properties of matter. In the studies of Mathematical Physics, a lot of mathematical functions and coefficients are encountered, and sometimes, computation of these functions can be difficult. Then we need programming languages for their solutions. In this work, we focused on the calculation of molecular integrals and binomial coefficients. For this purpose, some comparisons of the outputs for different computer programming languages as MATHEMATICA, MATLAB and MAPLE have been given. Moreover, some tables and graphs have been presented to emphasize the importance of programming languages.