Assignment

MSE 854 Characterization of Materials

Topic: IR Spectroscopy
Assignment 1
Submitted to: Dr. Sofia javed
Submitted by: Hafiz Muhammad Asad
Nawaz
Solve the following questions with respect to IR spectroscopy.
1. Find the number of vibrational modes for the following molecules
NH3, C6H6, C10H8, CH4, C2H2 (linear)
The degrees of vibrational modes for linear molecules can be calculated using the
formula:
3N−5
The degrees of freedom for nonlinear molecules can be calculated using the formula:
3N−6
NH3
The ammonia molecule has a trigonal pyramidal shape with the three hydrogen
atoms and an unshared pair of electrons attached to the nitrogen atom.
3×4 ˗ 6 = 6
So, there are total six vibrational modes for the NH3.

C6H6
The chemical formula of benzene is C6H6, consisting of six carbon atoms and six
hydrogen atoms. Benzene is an aromatic hydrocarbon, a chemical compound
composed of carbon and hydrogen atoms with alternating double bonds forming a
ring.
3×12 ˗ 6 = 30
So, there are total 30 vibrational modes for benzene.

C10H8
Naphthalene is an aromatic hydrocarbon comprising two fused benzene rings. As
per formula it has total 18 atoms.
 3×18 ˗ 6 = 48
So, there are total 48 vibrational modes for naphthalene.

CH4
The methane molecule has a four single shared covalent bond between the carbon
and hydrogen atoms each.
3×5 ˗ 6 = 9
So, there are total 9 vibrational modes for methane.

C2H2
Acetylene has a carbon bonding which gives the linear structure. It has two different
atomic bonding in equal numbers.
3×4 ˗ 5 = 7
So, acetylene have total 7 vibrational modes.

2. Calculate the vibrational frequency of CO given the following data:

mass of C = 12.01 amu, mass of O = 16 amu,
k=1.86×103kg⋅s−2.

Solution:
MCO = MCxMO/(MC+MO) = 11.395x10-27

𝑣 = 1⁄2𝜋 √𝑘 ∕ MCO
𝑣 = 2143.3 cm-1
3. You are given an IR spectrum and a choice of materials A-D. Assign the IR
spectrum to the correct material and explain the obtained inference in terms of
peak positions, bonds and vibrational modes (stretch or bend).

The given IR spectrum is the spectrum of the propionic anhydride.

In range from 3000-2800 cm-1 there is a C-H stretch present. C=O Stretch always
has two bands, 1830–1800 cm−1 and 1775–1740 cm−1, with variable relative
intensity. The characteristic pattern for noncyclic and saturated anhydrides is the
appearance of two strong bands, not necessarily of equal intensities, in the regions
from 1830 to 1800 cm−1 and from 1775to 1740 cm−1. The strong and broad C-O
stretching vibrations occur in the regionfrom 1300 to 900 cm−1.
4. Five C4H8O isomers are presented below using their corresponding
structural formulas.

Five IR spectra corresponding to these isomers are also given below. Match the
spectrum with the correct isomer. Explain the spectra for each isomer as: which
peaks correspond to which functional groups present in the isomers.

2-methyl-2-propan-1-ol

Spectra shown in figure is the spectra of of 2-methylpropan-1-ol. The right-hand part

of the of the infrared spectrum of 2-methylpropan-1-ol, wavenumbers ~1500 to 400
cm-1 is considered the fingerprint region for the identification of 2-methylpropan-
1-ol and most organic compounds. It is due to a unique set of complexes overlapping
vibrations of the atoms of the molecule of 2-methylpropan-1-ol.
Ethyl vinyl ether

The right-hand part of the of the infrared spectrum of ethyl vinyl ether, wavenumbers
~1500 to 400 cm-1 is considered the fingerprint region for the identification of ethyl
vinyl ether and most organic compounds. It is due to a unique set of complexes
overlapping vibrations of the atoms of the molecule of ethyl vinyl ether.

Cyclobutanol

The right-hand part of the of the infrared spectrum of cyclobutanol, wavenumbers

~1500 to 400 cm-1 is considered the fingerprint region for the identification of
cyclobutanol and most organic compounds. It is due to a unique set of complexes
overlapping vibrations of the atoms of the molecule of cyclobutanol.
2-metylpropanal

Spectra obtained from a liquid film of 2-methylpropanal. The right-hand part of the
of the infrared spectrum of 2-methylpropanal, wavenumbers ~1500 to 400 cm-1 is
considered the fingerprint region for the identification of 2-methylpropanal and most
organic compounds. It is due to a unique set of complexes overlapping vibrations of
the atoms of the molecule of 2-methylpropanal.

The most prominent infrared absorption lines of 2-methylpropanal the stretching

vibrations of the C-H bond of the alkyl grouping occur at wavenumbers 2975 to 2845
cm-1. Overlapping are the stretching vibrations of the C-H bond of the aldehyde
group (CHO) occur at wavenumbers 2880 to 2650 cm-1.

2-butanone

The right-hand part of the of the infrared spectrum of butanone, wavenumbers ~1500
to 400 cm-1 is considered the fingerprint region for the identification of butanone
and most organic compounds. It is due to a unique set of complexes overlapping
vibrations of the atoms of the molecule of butanone. The most prominent infrared
absorption lines of butanone the strongest and most characteristic absorption band
of butanone is at wavenumbers ~1700 to 1725 cm-1 for the stretching vibrations of
the carbonyl group bond C=O. There are multiple C-H absorptions at wavenumbers
~1215 to 1435 cm-1 and ~3000 cm-1, but non particularly characteristic of ketones.
The absence of other specific functional group bands will show that functional group
is absent from the butanone molecular structure.