IR Spectrum Prediction Service

Infrared spectroscopy is a absorption spectroscopy used to study the vibrational and rotational spectra of molecules. It is generally used to study the structure of polyatomic molecules and for molecular quantitative and qualitative analysis. Infrared spectroscopy is usually expressed as a band spectrum and is related to the vibrational energy level of molecules. Different configuration molecules show different infrared spectroscopy images. Therefore, it is a powerful tool to determine the molecular configuration, and it is rudimentary and accurate to use.

IR spectrimFigure 1. IR spectrim.

Overall solutions

  • CD ComputaBio uses ChemBioOffice in quantum chemistry semi-experience and Gaussian 09 program package in density functional theory (DFT) to optimize the structure of the compound and calculate the vibration frequency.
  • On the basis of structural optimization, the same theoretical level is used to calculate the molecular vibrational spectra. Only the vibration mode accompanying the change of the dipole moment in vibration has infrared absorption, or the infrared activity.
  • Combined with the visualization software GaussView to simulate the infrared spectrum of the compound, and the vibration.
  • Dynamic mode for dynamic demonstration and full attribution.
  • In addition, the VEDA4 program is used to analyze the vibration mode distribution corresponding to the absorption peak, and then to predict the infrared spectrum. 

IR spectrim 1

Our services

Project name IR Spectrum Prediction Service
Samples requirements Our IR spectrum prediction service requires you to provide specific requirements.
Cycle Decide according to your needs.
Service including We provide you with raw data and analysis service.
Price Inquiry

CD ComputaBio can offer you but not limited to:

CD ComputaBio' IR spectrum prediction service can reduce the cost of later experiments. IR spectrum prediction service is a personalized and customized innovative scientific research service. Before determining the corresponding analysis plan and price, each project needs to be evaluated. If you want to know more about service prices or technical details, please feel free to contact us.

* It should be noted that our service is only used for research, not for clinical use.

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