Quantum Chemical

IR Spectroscopy & Vibration Animation "Over 4 Million Chemical Compounds Instantly Available"

Quantum Tools Ready for Your IR Interpretation.

Quantum-chemically predicted infrared (IR) spectra and the corresponding vibration animations are powerful tools for the interpretation and assignment of the bands of the experimental spectra. The quantum chemical information is particularly useful in cases where the sample is difficult to obtain or where the experimental spectra are complicated by overlapping bands or other factors.

Performing quantum chemical calculations are, however, frequently too complicated and time-consuming, which also requires knowledge and experiences on the theories and software.

No need to spend time performing the quantum calculations anymore. We do it for you. We’ve already carried out huge amount of high-quality quantum calculations for more than 4 million chemical compounds. You can instantly access the IR spectra and the vibration animations from our website.

Try Free IR Samples.

To access our sample IR spectra, simply to the followings (View Video Guide):

  1. 1.

    Go to our sample compounds page .

  2. 2.

    Click one of the compound images (or click the “View our data” button).

  3. 3.

    Click the “Spectra Data” tab.

  4. Free-IR-sample-img

Then the IR spectrum table and chart are provided via a web-based graphical user interface (GUI). The chart is re-scalable with the zoom-in and zoom-out capability, and provides the normalization, scaling factor, as well as full width at half maximum (FWHM), etc. The IR spectroscopy data may be saved as a JDX (JCAMP Chemical Spectroscopic Data Exchange Format) file.

Try Free Vibration Animation Samples.

To access our vibration animation samples, simply to the followings (View Video Guide):

  1. 1.

    Go to our sample compounds page .

  2. 2.

    Click one of the compound images (or click the “View our data” button).

  3. 3.

    Click “3D Visualization, Animation & Analysis” tab.

  4. 4.

    Click “Vibration Animation” menu on the left.

  5. 5.

    Select one of the frequencies and click “Animate” button.

Then the corresponding vibration motion is animated accordingly. You can change the scale and speed of the vibration motion. The mode information can be displayed, and the arrow shape can be changed to 3D form as well.

How to Access Your Chemical Compound.

To access the chemical compound you are interested in, simply do the followings (View Video Guide):

  1. 1.

    Go to our compound search page .

  2. 2.

    Input the compound identifier as guided and press the Enter key (or click “find compound” button).

  3. 3.

    Click the image of the compound you need (or click the “View our data” button).

  4. 4.

    Click the “Spectra Data” tab to buy IR spectra chart and data.

  5. 5.

    Click the “3D Visualization, Animation & Analysis” tab to buy vibration animation.

If the compound you need could not be found in our compound search page , simply send us an email request at DeepData@mol-in.com . We will prepare the IR spectra and vibration animation just for you in a few days.

Where Do These IR & Vibration Animations Come From?

The quantum chemical IR and vibration animations are originated from our CCDDS (Chemical Compounds Deep Data Source), which are based on the 41 patented QSQN technology combining Quantum chemistry, Statistical thermodynamics, QSPR (Quantitative Structure–Property Relationships), and Neural network.

Are These IR Spectra Reliable?

Our IR spectra have been produced through high-quality quantum chemical calculations which are carefully tuned by using an optimal starting geometry, calculation method, basis set, and the scaling factor of vibrational frequencies determined by comparing with over 2,500 experimental frequencies. A detailed description is available on our technology webpage. The accuracy of the estimated IR spectra has been verified with dozens of thousands of the existing experimental IR spectra, confirming a decent accuracy.

Our Deep Data of chemical compounds have been used by many researchers around the world and cited a number of times in the scientific publications of high-impact journals including NATURE, ELSEVIER, Springer, American Chemical Society, Royal Society of Chemistry, and Wiley.