Interpretation

IR Spectrum

Shimadzu (Asia Pacific) Pte Ltd

Customer Support Centre
IR Absorption
 Light Vibration of particle
without mass
WavelengthLength of one wave

WavenumberNumber of wave per 1cm

1 2 n

Wavelength[m]10000/wavenumber[cm-1]

1
Energy E hc hc

hPlancks constant c: Speed of light : Frequency

 IR Ray
IR
200nm UV 400nm VIS 800nm 1mm

NIR MIR FIR

2.5m 25m
4000cm-1 400cm-1

MIR energy = Vibrational energy of organic

substances and some inorganic substances

For Identification or quantitative analysis

 Absorption IR ray by Molecule
k
m M
hc1 E1E0
r
Potential energy

hc2 E1E0
E2
hc3 E1E0

E1 To absorb only same energy as

vibrational energy level

hc E0
hPlancks constant
c: Speed of light
r0
: Frequency
Internuclear Separation
 Identification Information
E1E0 (hc)
Force constant: k
Mass: m M Molecule
vibration (Functional group)
Absorption Wavenumbershows Functional group

Each Molecule has specific spectrum

pattern
Comparison with database molecule
Spectrum
 Normal Mode of Vibration

Vibrationmotion of atom

atoms molecule
internal vibrationrotation
internal vibrationrotation
Linear molecule
 atoms molecule
Linear molecule 33-5=4) Non-linear molecule33-6=3)
(Symmetry
stretching) (Symmetry
stretching)

(Asymmetric
stretching)
(Deformation)

(Asymmetric
stretching)
(Degenerate
deformation)
CH2X2 type vibration

Different vibration has

different absorption
wavenumber ()

Many peaks in one spectrum

Not all vibration is detected
 Some vibrations detection
Measurement range
Vibrations have outside of measurement range (Usualy
4000=400cm-1). E.g many inorganic material have absorption
in FIR region.
Absorption coefficient ()
Incase of low concentration sample, small peaks
are not detected
No dipole moment changes
Vibration does not produce a fluctuating dipole
therfore cannot interact with fluctuating electric
fields of the infrared light. E.g O2, N2,

Bigger changes dipole moment Bigger

Absorption of stretching vibration
k Mass
m M O-H 3500cm-1
O-D 2630cm-1
1
= k/ Single bond 7001400cm-1
2 c Double bond15001850cm-1
Triple bond20002350cm-1
MmMm
C=O : 1700 cm-1
C-O : 10001300cm-1
Colthup table
 Quantitative Analysis
C: concentration

I0 I (light
intensity)
l

Lambert-Beers law
Transmittance
T I / I0 = 10 -c l absorption coefficient

Absorbance
Abs log(1/T) = c l
 The Vertical Axis
100.0

%T

75.0 a
50.0
b
25.0

2a b
0.0

4000.0 3000.0 2000.0 1500.0 1000.0

NYLON6 1/cm

1.0

ABS

0.75
3a b
0.5
b
0.25

a
0.0

4000.0 3000.0 2000.0 1500.0 1000.0

NYLON6 1/cm
Absorption Peaks of
Compounds

Compound with C,H,O,N

 Tips of Interpretation
Check larger peak first
Check Higher peak position first
O-H -CC-
N-H -CN Fingerprint
-N=C=O region

C=O
C-H
1800-1700
Sometimes lower than
1700cm-1

4000 3000 2000 1000 400cm-1

 Hydrocarbon 1
Paraffin, Olefin, Aromatic
C-H Stretching
=C-H (Olefin, Aromatic) 31003000cm-1
-CH3-CH2 (Paraffin) 30002800cm-1
C=C Stretching
C=C (Olefin) 1650cm-1
C=C (Aromatic) 16001500(1450)cm-1
C=C-H Out plane deformation
(double bond between C and H, out-plane deformation)
C=C-H (Olefin) 1000800cm-1
C=C-H (Aromatic) 850600cm-1

Paraffin Polybutadien Xylene PE PP

C=C-H Out-plane deformation and
isomers

Olefin
Aromatic

Polybutadien Xylene
 Hydrocarbon 2: CH3,CH2

Others
CH3 Asymmetry, CH2 Scissoring
deformation 1460cm-1
CH3 Symmetry
deformation 1380cm-1
* -CH(CH3) 2 13901370cm-1similar intensity
* -C(CH3) 3 1390(Strong)1370cm-1(weak)

-CH2-Rocking 770720cm-1

Paraffin PE PP Isobutanol
 C=O bond
C=O Stretching 1720cm-1
Very strong
Carboxylic acid Ester
RCOH RCOR

O O

Ketone Aldehyde
R C R R C H

O O
 Carboxylic Acid (solid, Liquid)
O-H Stretching 33002500cm-1
Broad
R C OH O

O HOCR

Hydrogen
bond
O-H bonding is become weaker by hydrogen
bond, and shift OH peak position to lower.
Heptanoic acid Lauric Acid Isobutanol
 Inductive Effect
>C=O stretching shifts to higher wavenumber

Normal Carbonyl
bond X

C C C C C C

Electron

O O

An atom has large electro-negativity as halogen (X) is

position, electron back to original double bond position.

Bonding constant k is increased Absorption cm-1 higher

 Resonance Effect (I Effect)
>C=O stretching shifts to lower
wavenumber

A bond ,which close to >C=O bond has resonance

structure, double bond is become weaker

Bonding constant k is decreased Absorption cm-1 lower

 Aldehyde, Ketone Ester
Aldehyde RCH

C-H stretching 2720cm-1 O

Ketone or Ester R C O R
C-O stretching 13001000cm-1
O
Ester Yes
Ketone No peak R C R

O
Butyraldehyde Buthyl Acetate Ethyl Acetate PET
Methyl Ethyl Ketone Methyl Isobuthyl Keton
 Amide
Primary amide RCNH2

NH2 stretching 33503180cm-1
O
C=O stretching 16801650cm-1

Secondary amide
NH stretching 3270cm-1 RCNHR

C=O stretching 16801630cm-1 O
NH deformation,
CN stretching 15701515cm-1

Buthyramid Nylon6 Skin Acetaminofenol

 Amide C=O
Non covalent

electron pair

CC N
C C N

Resonance
O H structure
O H

Having resonance structure by Non covalent

electron pair of N atoms

Bonding constant k is decreased

Peak shifts to around 1650cm-1

 Carboxylic Acid Salt
R C O R C O

Resonance
O structure
O
-COO asymmetry stretching 16101550cm-1 (s)
-COO symmetry stretching 14201300cm-1 (m,w)

Na salt 1630-1610(m,w), 1560(s), 1425(w)

Li salt 1580(s), 1558(m), 1405
Ca salt 1575(s), 1538(s), 1420(w,m)
Ba salt 1515(s), 1410(m)
Zn salt 1540(s), 1400(m)
Cd salt 1535(s), 1405(m)
Pb salt 1535(s,m), 1508(s), 1412(m)

Sodium Laurate Zinc Stearate Li Stearate

 -C-O- bonds
Ether
Aliphatic group 11501060cm-1
Aromatic group 12701230cm-1
Alcohol, Phenol
Primary1050cm-1< Secondary1100cm-1<
Tertiary1150cm-1
< phenol1200cm-1
Confirm with O-H peak at34503200cm-1
Ester, Carboxylic acid
1~several peaks in 13001000cm-1Confirm
with C=O peak at1720cm-1
Diethyl Ether 1-Propanol Isobutanol
 Triple Bonds
Alkine- CCH
CC Stretching 21402100cm-1
C-H Stretching 3300cm-1
C-H Deformation 700600cm-1
(the case of R-CC-RCC 22602190cm-1 (w))
Nitrile
-CN stretching 22602210cm-1
Isocyanate
-N=C=O stretching 22752250cm-1

NBR
 Amine
Primary amine R-NH2
NH2 stretching 2 peaks 35003400cm-1
NH2 in-plane deformation 16401560cm-1
NH2 out-plane deformation 900650cm-1
C-N stretching 12301030cm-1
Secondary amine R-NH-R
NH stretching 33503310cm-1 (w)
NH in-plane deformation 15801490cm-1(vw)
C-N stretching 12301030cm-1

Buthylamine Diethylamine
 Inorganic Compound
A bs

Al2O3 (Alumina,Activated)

Na3PO412H2O

MgSO47H2O

SiO2

CaCO3

4000 3600 3200 2800 2400 2000 18 00 1600 1400 1200 1000 800 600 400
1/ c m

 Inorganic Compound
A bs

Al(OH)3

KAOLIN Al2Si2O5(OH)4

TALC 3Mg4SiO2H2O

4000 3600 3200 2800 2400 2000 18 00 1600 1400 1200 1000 800 600 400
1/ c m

40003000cm-1

Interpretation

Structural & Spectral

Search
 Information from Spectrum
Interpretation
Peak position to confirm functional group

Structure changes, due to synthesis/

deterioration

Spectral Search
Confirm material of spectrum pattern

Identification of unknown sample

 Spectral Search Software
Information
HQI Hit Quality Index, Hit list
IR Spectrum on the list
Description
Compound name, Commercial name, Measurement
mode, Chemical/physical property
Notes
Find answer from spectra which the top 10 in the list
Consider sample information, measurement method
as well
Study both matched peaks and unmatched
 5.0
Search Result
ABS

4.0

Polystyrene

3.0

2.0

2237.3

1.0

Unknown
0.0

4000.0 3500.0 3000.0 2500.0 2000.0 1750.0 1500.0 1250.0 1000.0 750.0
1/cm
 Fibrous Sample Library Search

A bs

Acrylic fibre

Sample

4000 3600 3200 2800 2400 200 0 1800 1600 1400 1200 1000 800
1/ c m
 IR Spectrum of Acrylic Fibre
0 .2

1 7 3 2 .0 8
2 2 4 1 .2 8

1 4 5 0 .4 7
A b s

0 .1

2 9 3 9 .5 2

1 1 6 8 .8 6
0

3 7 5 0 2 2 5 0 1 5 0 0 7 5 0
1 / c m

2241 cm -CNstr Acrylonitrile Methyl Acrylate copolymer

1732 cm -C=O str
1168cm -C-O str [CH2CHCN]m [CH2CHCOOCH3]n
 Interpretation of Mixture sample
2.5
(Subtraction)
ABS

2.0

1.5 Component A

1.0
Mixture
0.5
Subtraction:
Component B
0.0

2000.0 1750.0 1500.0 1250.0 1000.0 750.0

1/cm
Spectrum of Mixture sample is sum of each component (In
case of no reaction occurs)
Subtraction: [Mixture] - K[component A]=[Component B]
K=/
 Two Components Mixed Contaminant
0.2 1635.5

ABS 1535.2

0.15

0.1

1743.5

0.05

B
0.0

4000.0 3000.0 2000.0 1500.0 1000.0

1/cm

0.15
Subtraction
ABS

0.1

AB
0.05

BA
0.0

4000.0 3000.0 2000.0 1500.0 1000.0

1/cm
 AnalyzeIt
Structure
IR
Search

Functional group search with individual peak

Select several candidates peak position, peak intensity, peak width
No score indicated
No specified compound
 Exp.1 Deteriorated ABS resin
0.15

ABS Brownish
0.125
Normal

0.1

1720.4
0.075

0.05

0.025

0.0

4000.0 3500.0 3000.0 2500.0 2000.0 1750.0 1500.0 1250.0 1000.0 750.0
1/cm
 ABS resin peaks
1

0 .8 A H

0 .6
H A
` a r .IR S
0 .4

0 .2

30 0 0 25 0 0 2 0 00 1 50 0 1 00 0
ALKENES CH=CH TRAN
CH 3040-3010 M STR
CC 1678-1668 M STR
CH 1310-1295 V DEF CH IN-PLANE DEF / VARIABLE INTENSITY
CH 980-960 S DEF CH OUT-OF-PLANE DEF

Decrease C=C bond of Butadiene, increase C=O

What material/structure you
guess from IR spectrum?
Do not open next page!!
 Spectrum A
100.0

%T

90.0

80.0

70.0

4000.0 3000.0 2000.0 1500.0 1000.0

1/cm
 Spectrum B
100.0

%T

80.0

60.0

40.0

4000.0 3000.0 2000.0 1500.0 1000.0

1/cm
 Spectrum C
100.0

%T

80.0

60.0

40.0

4000.0 3000.0 2000.0 1500.0 1000.0

1/cm
 Spectrum D
100.0

%T

90.0

80.0

70.0

60.0

4000.0 3000.0 2000.0 1500.0 1000.0

1/cm
 Spectrum F
100.0

%T

90.0

80.0

70.0

4000.0 3000.0 2000.0 1500.0 1000.0

Ethylbenzene 1/cm
 Unknown liquid
%T

Unknown

3600 3200 2800 2400 2000 1800 1600 1400 1200 1000 800 600
1/cm