Infrared and Raman Spectroscopy

Vibrational modes of molecules described in chapter 8 and chapter 9 of Infrared and Raman Spectroscopy (Peter J. Larkin) have been calculated. This is helpful to deeply understand of the assigned vibrational modes. You can also interpret vibrational modes that are not assigned in the book.

Chapter 8 - Illustrated IR and Raman Spectra Demonstrating Important Functional Groups:
Infrared and Raman Spectroscopy, Principles and Spectral Interpretation, 2nd Edition (Peter J. Larkin)
# Structure Parameters Spectrum
12D Structure2D Structure2D Structure

Heptane

MF: C7H16
MW: 100.2 g/mol
IUPAC Name: heptane
22D Structure2D Structure2D Structure

Cyclohexane

MF: C6H12
MW: 84.16 g/mol
IUPAC Name: cyclohexane
32D Structure2D Structure2D Structure

Isooctane

MF: C8H18
MW: 114.23 g/mol
IUPAC Name: 2,2,4-trimethylpentane
42D Structure2D Structure2D Structure

1,4-Dioxane

MF: C4H8O2
MW: 88.11 g/mol
IUPAC Name: 1,4-dioxane
52D Structure2D Structure2D Structure

Piperazine

MF: C4H10N2
MW: 86.14 g/mol
IUPAC Name: piperazine
62D Structure2D Structure2D Structure

1,4-Dimethylpiperazine

MF: C4H9NO
MW: 87.12 g/mol
IUPAC Name: morpholine
72D Structure2D Structure2D Structure

1-Hexene

MF: C6H12
MW: 84.16 g/mol
IUPAC Name: hex-1-ene
102D Structure2D Structure2D Structure

Acetonitrile

MF: C2H3N
MW: 41.05 g/mol
IUPAC Name: acetonitrile
112D Structure2D Structure2D Structure

Acrylonitrile

MF: C3H3N
MW: 53.06 g/mol
IUPAC Name: prop-2-enenitrile
122D Structure2D Structure2D Structure

1-Octyne

MF: C8H14
MW: 110.2 g/mol
IUPAC Name: oct-1-yne
142D Structure2D Structure2D Structure

o-Xylene

MF: C8H10
MW: 106.16 g/mol
IUPAC Name: 1,2-xylene
172D Structure2D Structure2D Structure

1,2,3-Trimethylbenzene

MF: C9H12
MW: 120.19 g/mol
IUPAC Name: 1,2,3-trimethylbenzene
212D Structure2D Structure2D Structure

m-Tetramethyl xylene diisocyanate

MF: C14H16N2O2
MW: 244.29 g/mol
IUPAC Name: 1,3-bis(2-isocyanatopropan-2-yl)benzene
222D Structure2D Structure2D Structure

Pyridine

MF: C5H5N
MW: 79.1 g/mol
IUPAC Name: pyridine
242D Structure2D Structure2D Structure

Melamine

MF: C3H6N6
MW: 126.12 g/mol
IUPAC Name: 1,3,5-triazine-2,4,6-triamine
252D Structure2D Structure2D Structure

Pyrrole

MF: C4H5N
MW: 67.09 g/mol
IUPAC Name: 1H-pyrrole
262D Structure2D Structure2D Structure

Furan

MF: C4H4O
MW: 68.07 g/mol
IUPAC Name: furan
272D Structure2D Structure2D Structure

Thiophene

MF: C4H4S
MW: 84.14 g/mol
IUPAC Name: thiophene
282D Structure2D Structure2D Structure

Imidazole

MF: C3H4N2
MW: 68.08 g/mol
IUPAC Name: 1H-imidazole
302D Structure2D Structure2D Structure

Oxazole

MF: C3H3NO
MW: 69.06 g/mol
IUPAC Name: 1,3-oxazole
312D Structure2D Structure2D Structure

Indole

MF: C8H7N
MW: 117.15 g/mol
IUPAC Name: 1H-indole
322D Structure2D Structure2D Structure

Benzoxazole

MF: C7H5NO
MW: 119.12 g/mol
IUPAC Name: 1,3-benzoxazole
332D Structure2D Structure2D Structure

Benzothiazole

MF: C7H5NS
MW: 135.19 g/mol
IUPAC Name: 1,3-benzothiazole
352D Structure2D Structure2D Structure

n-Butyl acetate

MF: C6H12O2
MW: 116.16 g/mol
IUPAC Name: butyl acetate
362D Structure2D Structure2D Structure

Dimethyl carbonate

MF: C3H6O3
MW: 90.08 g/mol
IUPAC Name: dimethyl carbonate
372D Structure2D Structure2D Structure

Dimethyl malonate

MF: C5H8O4
MW: 132.11 g/mol
IUPAC Name: dimethyl propanedioate
382D Structure2D Structure2D Structure

Dimethyl terephthalate

MF: C10H10O4
MW: 194.18 g/mol
IUPAC Name: dimethyl benzene-1,4-dicarboxylate
392D Structure2D Structure2D Structure

Pentanoic anhydride

MF: C10H18O3
MW: 186.25 g/mol
IUPAC Name: pentanoyl pentanoate
402D Structure2D Structure2D Structure

Maleic anhydride

MF: C4H2O3
MW: 98.06 g/mol
IUPAC Name: furan-2,5-dione
422D Structure2D Structure2D Structure

4-Hydroxybenzaldehyde

MF: C7H6O2
MW: 122.12 g/mol
IUPAC Name: 4-hydroxybenzaldehyde
462D Structure2D Structure2D Structure

Benzoic acid

MF: C7H6O2
MW: 122.12 g/mol
IUPAC Name: benzoic acid
522D Structure2D Structure2D Structure

Acrylamide

MF: C3H5NO
MW: 71.08 g/mol
IUPAC Name: prop-2-enamide
542D Structure2D Structure2D Structure

1,3-Dimethyl urea

MF: C3H8N2O
MW: 88.11 g/mol
IUPAC Name: 1,3-dimethylurea
562D Structure2D Structure2D Structure

2-Imidazolidone

MF: C3H6N2O
MW: 86.09 g/mol
IUPAC Name: imidazolidin-2-one
572D Structure2D Structure2D Structure

N,N-Dimethyl formamide

MF: C3H7NO
MW: 73.09 g/mol
IUPAC Name: N,N-dimethylformamide
612D Structure2D Structure2D Structure

Succinimide

MF: C4H5NO2
MW: 99.09 g/mol
IUPAC Name: pyrrolidine-2,5-dione
622D Structure2D Structure2D Structure

N-Methyl succinimide

MF: C5H7NO2
MW: 113.11 g/mol
IUPAC Name: 1-methylpyrrolidine-2,5-dione
682D Structure2D Structure2D Structure

Isopropyl ethyl thionocarbamate

MF: C6H13NOS
MW: 147.24 g/mol
IUPAC Name: O-propan-2-yl N-ethylcarbamothioate
712D Structure2D Structure2D Structure

Cyclohexanone oxime

MF: C6H11NO
MW: 113.16 g/mol
IUPAC Name: N-cyclohexylidenehydroxylamine
732D Structure2D Structure2D Structure

Acetamidoxime

MF: C2H6N2O
MW: 74.08 g/mol
IUPAC Name: N'-hydroxyethanimidamide
762D Structure2D Structure2D Structure

Methanol

MF: CH4O
MW: 32.042 g/mol
IUPAC Name: methanol
772D Structure2D Structure2D Structure

Isopropyl alcohol

MF: C3H8O
MW: 60.1 g/mol
IUPAC Name: propan-2-ol
782D Structure2D Structure2D Structure

T-Butyl alcohol

MF: C4H10O
MW: 74.12 g/mol
IUPAC Name: 2-methylpropan-2-ol
792D Structure2D Structure2D Structure

1-Butanol

MF: C4H10O
MW: 74.12 g/mol
IUPAC Name: butan-1-ol
812D Structure2D Structure2D Structure

Phenol

MF: C6H6O
MW: 94.11 g/mol
IUPAC Name: phenol
822D Structure2D Structure2D Structure

2,6-Di-tert-butylphenol

MF: C14H22O
MW: 206.32 g/mol
IUPAC Name: 2,6-ditert-butylphenol
832D Structure2D Structure2D Structure

Diethylene glycol

MF: C4H10O3
MW: 106.12 g/mol
IUPAC Name: 2-(2-hydroxyethoxy)ethanol
842D Structure2D Structure2D Structure

n-Dibutyl ether

MF: C8H18O
MW: 130.23 g/mol
IUPAC Name: 1-butoxybutane
852D Structure2D Structure2D Structure

Tetrahydrofuran

MF: C4H8O
MW: 72.11 g/mol
IUPAC Name: oxolane
862D Structure2D Structure2D Structure

Epichlorohydrin

MF: C3H5ClO
MW: 92.52 g/mol
IUPAC Name: 2-(chloromethyl)oxirane
882D Structure2D Structure2D Structure

Isobutylamine

MF: C4H11N
MW: 73.14 g/mol
IUPAC Name: 2-methylpropan-1-amine
952D Structure2D Structure2D Structure

Aniline

MF: C6H7N
MW: 93.13 g/mol
IUPAC Name: aniline
962D Structure2D Structure2D Structure

Isoamyl nitrite

MF: C5H11NO2
MW: 117.15 g/mol
IUPAC Name: 3-methylbutyl nitrite
972D Structure2D Structure2D Structure

2-Nitropropane

MF: C3H7NO2
MW: 89.09 g/mol
IUPAC Name: 2-nitropropane
982D Structure2D Structure2D Structure

Isopropyl nitrate

MF: C3H7NO3
MW: 105.09 g/mol
IUPAC Name: propan-2-yl nitrate
992D Structure2D Structure2D Structure

Azo-Tert-Butane

MF: C8H18N2
MW: 142.24 g/mol
IUPAC Name: ditert-butyldiazene
1002D Structure2D Structure2D Structure

Azobenzene

MF: C12H10N2
MW: 182.22 g/mol
IUPAC Name: diphenyldiazene
1022D Structure2D Structure2D Structure

Carbon tetrachloride

MF: CCl4
MW: 153.8 g/mol
IUPAC Name: tetrachloromethane
1032D Structure2D Structure2D Structure

Methylene chloride

MF: CH2Cl2
MW: 84.93 g/mol
IUPAC Name: dichloromethane
1092D Structure2D Structure2D Structure

Dimethyl sulfoxide

MF: C2H6OS
MW: 78.14 g/mol
IUPAC Name: methylsulfinylmethane
1152D Structure2D Structure2D Structure

Triphenylphosphine

MF: C18H15P
MW: 262.3 g/mol
IUPAC Name: triphenylphosphane
1402D Structure2D Structure2D Structure

Polybutadiene

MF: C10H18
MW: 138.25 g/mol
IUPAC Name: deca-3,7-diene
1412D Structure2D Structure2D Structure

Polystyrene

MF: C17H20
MW: 224.34 g/mol
IUPAC Name: 4-phenylpentan-2-ylbenzene
1452D Structure2D Structure2D Structure

Polyvinyl pyrrolidone

MF: C8H15NO
MW: 141.21 g/mol
IUPAC Name: 1-butan-2-ylpyrrolidin-2-one
1462D Structure2D Structure2D Structure

Nylon 6,6

MF: C8H16N2O2
MW: 172.22 g/mol
IUPAC Name: N,N'-dimethylhexanediamide
1482D Structure2D Structure2D Structure

Siloxane polymer

MF: C6H18O2Si2
MW: 178.38 g/mol
IUPAC Name: methoxy-dimethyl-trimethylsilyloxysilane

Chapter 9 - Unknown IR and Raman Spectra:
Infrared and Raman Spectroscopy, Principles and Spectral Interpretation, 2nd Edition (Peter J. Larkin)
# Structure Parameters Spectrum
12D Structure2D Structure2D Structure

Cyclohexane

MF: C6H12
MW: 84.16 g/mol
IUPAC Name: cyclohexane
22D Structure2D Structure2D Structure

2,4-dimethyl pentane

MF: C7H16
MW: 100.2 g/mol
IUPAC Name: 2,4-dimethylpentane
32D Structure2D Structure2D Structure

2,5-dimethyl-1,5-hexadiene

MF: C8H14
MW: 110.2 g/mol
IUPAC Name: 2,5-dimethylhexa-1,5-diene
42D Structure2D Structure2D Structure

4-tert-butyltoluene

MF: C11H16
MW: 148.24 g/mol
IUPAC Name: 1-tert-butyl-4-methylbenzene
52D Structure2D Structure2D Structure

1-methyl naphthalene

MF: C11H10
MW: 142.2 g/mol
IUPAC Name: 1-methylnaphthalene
62D Structure2D Structure2D Structure

n-Butyronitrile

MF: C4H7N
MW: 69.11 g/mol
IUPAC Name: butanenitrile
82D Structure2D Structure2D Structure

n-Butanol

MF: C4H10O
MW: 74.12 g/mol
IUPAC Name: butan-1-ol
102D Structure2D Structure2D Structure

Benzyl alcohol

MF: C7H8O
MW: 108.14 g/mol
IUPAC Name: phenylmethanol
112D Structure2D Structure2D Structure

Silicon dioxide

MF: O2Si
MW: 60.084 g/mol
IUPAC Name: dioxosilane
132D Structure2D Structure2D Structure

Tetrahydrofuran

MF: C4H8O
MW: 72.11 g/mol
IUPAC Name: oxolane
142D Structure2D Structure2D Structure

1,4-Dioxane

MF: C4H8O2
MW: 88.11 g/mol
IUPAC Name: 1,4-dioxane
152D Structure2D Structure2D Structure

Anisole

MF: C7H8O
MW: 108.14 g/mol
IUPAC Name: anisole
192D Structure2D Structure2D Structure

Meta (3) chlorophenol

MF: C6H5ClO
MW: 128.55 g/mol
IUPAC Name: 3-chlorophenol
212D Structure2D Structure2D Structure

2-Hexanone

MF: C6H12O
MW: 100.16 g/mol
IUPAC Name: hexan-2-one
232D Structure2D Structure2D Structure

Ethyl methyl sulfide

MF: C3H8S
MW: 76.16 g/mol
IUPAC Name: methylsulfanylethane
242D Structure2D Structure2D Structure

2-Propanethiol

MF: C3H8S
MW: 76.16 g/mol
IUPAC Name: propane-2-thiol
272D Structure2D Structure2D Structure

Phenyl acetate

MF: C8H8O2
MW: 136.15 g/mol
IUPAC Name: phenyl acetate
312D Structure2D Structure2D Structure

3-Amino pentane

MF: C5H13N
MW: 87.16 g/mol
IUPAC Name: pentan-3-amine
322D Structure2D Structure2D Structure

α-D-Glucose

MF: C6H12O6
MW: 180.16 g/mol
IUPAC Name: (2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
332D Structure2D Structure2D Structure

Butylated hydroxy toluene

MF: C15H24O
MW: 220.35 g/mol
IUPAC Name: 2,6-ditert-butyl-4-methylphenol
342D Structure2D Structure2D Structure

Polystyrene

MF: C17H20
MW: 224.34 g/mol
IUPAC Name: 4-phenylpentan-2-ylbenzene
352D Structure2D Structure2D Structure

Di-n-butyl amine

MF: C8H19N
MW: 129.24 g/mol
IUPAC Name: N-butylbutan-1-amine
372D Structure2D Structure2D Structure

n-Ethyl acetamide

MF: C4H9NO
MW: 87.12 g/mol
IUPAC Name: N-ethylacetamide
382D Structure2D Structure2D Structure

Triphenyl phosphine oxide

MF: C18H15OP
MW: 278.3 g/mol
IUPAC Name: diphenylphosphorylbenzene
402D Structure2D Structure2D Structure

Tributyl borate

MF: C12H27BO3
MW: 230.15 g/mol
IUPAC Name: tributyl borate
432D Structure2D Structure2D Structure

4-Methyl-imidazole

MF: C4H6N2
MW: 82.1 g/mol
IUPAC Name: 5-methyl-1H-imidazole
442D Structure2D Structure2D Structure

Melamine

MF: C3H6N6
MW: 126.12 g/mol
IUPAC Name: 1,3,5-triazine-2,4,6-triamine