Structure & Reactivity

Infrared Spectroscopy

IR3. Some Subtle Points of IR Spectroscopy

Alkanes show two sets of peaks in the IR spectrum. Alkanes contain two kinds of bonds: C-C bonds and C-H bonds. However, these two facts are not related. The reasons are explained through bond polarity and molecular vibrations.

Bond polarity can play a role in IR spectroscopy.

Molecular vibrations play a major role in IR spectroscopy.

The factors that govern what bonds (and what vibrations) show up at what frequencies are easily handled by computational chemistry software. In fact, prediction of absorption frequencies in IR spectra can be done using 17th century classical mechanics, specifically Hooke's Law (devised to explain the vibrational frequencies of springs). Computation is not the focus of this chapter but it may help you keep track of what kinds of vibrations absorb at what frequencies.

Hooke's Law states:

IR light is absorbed if it is in resonance with a vibrating bond; that means the light's frequency is the same as the frequency of the bond vibration, or else an exact multiple of it (2x, 3x, 4x...). It's a little like pushing a child on a swing: unless you are pushing at the same frequency that the swing is swinging, you will not be able to transfer your energy to the swing.

Hooke's Law in IR spectroscopy means:

Remember, there are two factors here, so you won't be able to make predictions knowing only one factor. Some strong bonds may not absorb at high frequency because they are between heavy atoms. The information is presented mostly to help you organize what bonds absorb at what general frequencies after you have learned about them.

The reasons explaining why C-H bending vibrations are at lower frequency than C-H stretching vibrations are also related to Hooke's Law. An H-C-H bending vibration involves three atoms, not just two, so the mass involved is greater than in a C-H stretch. That means lower frequency. Also, it turns out that the "stiffness" of a bond angle (analogous to the strength of a spring) is less than the "stiffness" of a bond length; the angle has a little more latitude to change than does the length. Both factors lead to a lower bending frequency.

Problem IR3.1.

For each of the following pairs, identify which bond would show up at a higher wavenumber in the IR spectrum:

a) C-H or C-O         b) C-O or C=O         c) C=N or C=N

d) N-H or N-O         e) a covalent O-H bond or a hydrogen bond in water



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This site is written and maintained by Chris P. Schaller, Ph.D., College of Saint Benedict / Saint John's University (with contributions from other authors as noted).  It is freely available for educational use.

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