A higher version of an integrated molecular dynamics program, NEW-RYUDO with extension for the prediction of IR and Raman spectra. This simulator estimates the IR or Raman spectra by analyzing the vibrational frequency of the system. By determining parameters based on the first-principles quantum chemistry method, prediction of IR or Raman spectra for the large complex systems is possible. Thus one can identify the experimentally observed peaks or determine the structure of the system based on the experimentally observed spectra.