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.

#	Structure	Parameters	Spectrum
1		Heptane MF: C7H16 MW: 100.2 g/mol IUPAC Name: heptane
2		Cyclohexane MF: C6H12 MW: 84.16 g/mol IUPAC Name: cyclohexane
3		Isooctane MF: C8H18 MW: 114.23 g/mol IUPAC Name: 2,2,4-trimethylpentane
4		1,4-Dioxane MF: C4H8O2 MW: 88.11 g/mol IUPAC Name: 1,4-dioxane
5		Piperazine MF: C4H10N2 MW: 86.14 g/mol IUPAC Name: piperazine
6		1,4-Dimethylpiperazine MF: C4H9NO MW: 87.12 g/mol IUPAC Name: morpholine
7		1-Hexene MF: C6H12 MW: 84.16 g/mol IUPAC Name: hex-1-ene
10		Acetonitrile MF: C2H3N MW: 41.05 g/mol IUPAC Name: acetonitrile
11		Acrylonitrile MF: C3H3N MW: 53.06 g/mol IUPAC Name: prop-2-enenitrile
12		1-Octyne MF: C8H14 MW: 110.2 g/mol IUPAC Name: oct-1-yne
14		o-Xylene MF: C8H10 MW: 106.16 g/mol IUPAC Name: 1,2-xylene
17		1,2,3-Trimethylbenzene MF: C9H12 MW: 120.19 g/mol IUPAC Name: 1,2,3-trimethylbenzene
21		m-Tetramethyl xylene diisocyanate MF: C14H16N2O2 MW: 244.29 g/mol IUPAC Name: 1,3-bis(2-isocyanatopropan-2-yl)benzene
22		Pyridine MF: C5H5N MW: 79.1 g/mol IUPAC Name: pyridine
24		Melamine MF: C3H6N6 MW: 126.12 g/mol IUPAC Name: 1,3,5-triazine-2,4,6-triamine
25		Pyrrole MF: C4H5N MW: 67.09 g/mol IUPAC Name: 1H-pyrrole
26		Furan MF: C4H4O MW: 68.07 g/mol IUPAC Name: furan
27		Thiophene MF: C4H4S MW: 84.14 g/mol IUPAC Name: thiophene
28		Imidazole MF: C3H4N2 MW: 68.08 g/mol IUPAC Name: 1H-imidazole
30		Oxazole MF: C3H3NO MW: 69.06 g/mol IUPAC Name: 1,3-oxazole
31		Indole MF: C8H7N MW: 117.15 g/mol IUPAC Name: 1H-indole
32		Benzoxazole MF: C7H5NO MW: 119.12 g/mol IUPAC Name: 1,3-benzoxazole
33		Benzothiazole MF: C7H5NS MW: 135.19 g/mol IUPAC Name: 1,3-benzothiazole
35		n-Butyl acetate MF: C6H12O2 MW: 116.16 g/mol IUPAC Name: butyl acetate
36		Dimethyl carbonate MF: C3H6O3 MW: 90.08 g/mol IUPAC Name: dimethyl carbonate
37		Dimethyl malonate MF: C5H8O4 MW: 132.11 g/mol IUPAC Name: dimethyl propanedioate
38		Dimethyl terephthalate MF: C10H10O4 MW: 194.18 g/mol IUPAC Name: dimethyl benzene-1,4-dicarboxylate
39		Pentanoic anhydride MF: C10H18O3 MW: 186.25 g/mol IUPAC Name: pentanoyl pentanoate
40		Maleic anhydride MF: C4H2O3 MW: 98.06 g/mol IUPAC Name: furan-2,5-dione
42		4-Hydroxybenzaldehyde MF: C7H6O2 MW: 122.12 g/mol IUPAC Name: 4-hydroxybenzaldehyde
46		Benzoic acid MF: C7H6O2 MW: 122.12 g/mol IUPAC Name: benzoic acid
52		Acrylamide MF: C3H5NO MW: 71.08 g/mol IUPAC Name: prop-2-enamide
54		1,3-Dimethyl urea MF: C3H8N2O MW: 88.11 g/mol IUPAC Name: 1,3-dimethylurea
56		2-Imidazolidone MF: C3H6N2O MW: 86.09 g/mol IUPAC Name: imidazolidin-2-one
57		N,N-Dimethyl formamide MF: C3H7NO MW: 73.09 g/mol IUPAC Name: N,N-dimethylformamide
61		Succinimide MF: C4H5NO2 MW: 99.09 g/mol IUPAC Name: pyrrolidine-2,5-dione
62		N-Methyl succinimide MF: C5H7NO2 MW: 113.11 g/mol IUPAC Name: 1-methylpyrrolidine-2,5-dione
68		Isopropyl ethyl thionocarbamate MF: C6H13NOS MW: 147.24 g/mol IUPAC Name: O-propan-2-yl N-ethylcarbamothioate
71		Cyclohexanone oxime MF: C6H11NO MW: 113.16 g/mol IUPAC Name: N-cyclohexylidenehydroxylamine
73		Acetamidoxime MF: C2H6N2O MW: 74.08 g/mol IUPAC Name: N'-hydroxyethanimidamide
76		Methanol MF: CH4O MW: 32.042 g/mol IUPAC Name: methanol
77		Isopropyl alcohol MF: C3H8O MW: 60.1 g/mol IUPAC Name: propan-2-ol
78		T-Butyl alcohol MF: C4H10O MW: 74.12 g/mol IUPAC Name: 2-methylpropan-2-ol
79		1-Butanol MF: C4H10O MW: 74.12 g/mol IUPAC Name: butan-1-ol
81		Phenol MF: C6H6O MW: 94.11 g/mol IUPAC Name: phenol
82		2,6-Di-tert-butylphenol MF: C14H22O MW: 206.32 g/mol IUPAC Name: 2,6-ditert-butylphenol
83		Diethylene glycol MF: C4H10O3 MW: 106.12 g/mol IUPAC Name: 2-(2-hydroxyethoxy)ethanol
84		n-Dibutyl ether MF: C8H18O MW: 130.23 g/mol IUPAC Name: 1-butoxybutane
85		Tetrahydrofuran MF: C4H8O MW: 72.11 g/mol IUPAC Name: oxolane
86		Epichlorohydrin MF: C3H5ClO MW: 92.52 g/mol IUPAC Name: 2-(chloromethyl)oxirane
88		Isobutylamine MF: C4H11N MW: 73.14 g/mol IUPAC Name: 2-methylpropan-1-amine
95		Aniline MF: C6H7N MW: 93.13 g/mol IUPAC Name: aniline
96		Isoamyl nitrite MF: C5H11NO2 MW: 117.15 g/mol IUPAC Name: 3-methylbutyl nitrite
97		2-Nitropropane MF: C3H7NO2 MW: 89.09 g/mol IUPAC Name: 2-nitropropane
98		Isopropyl nitrate MF: C3H7NO3 MW: 105.09 g/mol IUPAC Name: propan-2-yl nitrate
99		Azo-Tert-Butane MF: C8H18N2 MW: 142.24 g/mol IUPAC Name: ditert-butyldiazene
100		Azobenzene MF: C12H10N2 MW: 182.22 g/mol IUPAC Name: diphenyldiazene
102		Carbon tetrachloride MF: CCl4 MW: 153.8 g/mol IUPAC Name: tetrachloromethane
103		Methylene chloride MF: CH2Cl2 MW: 84.93 g/mol IUPAC Name: dichloromethane
109		Dimethyl sulfoxide MF: C2H6OS MW: 78.14 g/mol IUPAC Name: methylsulfinylmethane
115		Triphenylphosphine MF: C18H15P MW: 262.3 g/mol IUPAC Name: triphenylphosphane
140		Polybutadiene MF: C10H18 MW: 138.25 g/mol IUPAC Name: deca-3,7-diene
141		Polystyrene MF: C17H20 MW: 224.34 g/mol IUPAC Name: 4-phenylpentan-2-ylbenzene
145		Polyvinyl pyrrolidone MF: C8H15NO MW: 141.21 g/mol IUPAC Name: 1-butan-2-ylpyrrolidin-2-one
146		Nylon 6,6 MF: C8H16N2O2 MW: 172.22 g/mol IUPAC Name: N,N'-dimethylhexanediamide
148		Siloxane polymer MF: C6H18O2Si2 MW: 178.38 g/mol IUPAC Name: methoxy-dimethyl-trimethylsilyloxysilane

#	Structure	Parameters	Spectrum
1		Cyclohexane MF: C6H12 MW: 84.16 g/mol IUPAC Name: cyclohexane
2		2,4-dimethyl pentane MF: C7H16 MW: 100.2 g/mol IUPAC Name: 2,4-dimethylpentane
3		2,5-dimethyl-1,5-hexadiene MF: C8H14 MW: 110.2 g/mol IUPAC Name: 2,5-dimethylhexa-1,5-diene
4		4-tert-butyltoluene MF: C11H16 MW: 148.24 g/mol IUPAC Name: 1-tert-butyl-4-methylbenzene
5		1-methyl naphthalene MF: C11H10 MW: 142.2 g/mol IUPAC Name: 1-methylnaphthalene
6		n-Butyronitrile MF: C4H7N MW: 69.11 g/mol IUPAC Name: butanenitrile
8		n-Butanol MF: C4H10O MW: 74.12 g/mol IUPAC Name: butan-1-ol
10		Benzyl alcohol MF: C7H8O MW: 108.14 g/mol IUPAC Name: phenylmethanol
11		Silicon dioxide MF: O2Si MW: 60.084 g/mol IUPAC Name: dioxosilane
13		Tetrahydrofuran MF: C4H8O MW: 72.11 g/mol IUPAC Name: oxolane
14		1,4-Dioxane MF: C4H8O2 MW: 88.11 g/mol IUPAC Name: 1,4-dioxane
15		Anisole MF: C7H8O MW: 108.14 g/mol IUPAC Name: anisole
19		Meta (3) chlorophenol MF: C6H5ClO MW: 128.55 g/mol IUPAC Name: 3-chlorophenol
21		2-Hexanone MF: C6H12O MW: 100.16 g/mol IUPAC Name: hexan-2-one
23		Ethyl methyl sulfide MF: C3H8S MW: 76.16 g/mol IUPAC Name: methylsulfanylethane
24		2-Propanethiol MF: C3H8S MW: 76.16 g/mol IUPAC Name: propane-2-thiol
27		Phenyl acetate MF: C8H8O2 MW: 136.15 g/mol IUPAC Name: phenyl acetate
31		3-Amino pentane MF: C5H13N MW: 87.16 g/mol IUPAC Name: pentan-3-amine
32		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
33		Butylated hydroxy toluene MF: C15H24O MW: 220.35 g/mol IUPAC Name: 2,6-ditert-butyl-4-methylphenol
34		Polystyrene MF: C17H20 MW: 224.34 g/mol IUPAC Name: 4-phenylpentan-2-ylbenzene
35		Di-n-butyl amine MF: C8H19N MW: 129.24 g/mol IUPAC Name: N-butylbutan-1-amine
37		n-Ethyl acetamide MF: C4H9NO MW: 87.12 g/mol IUPAC Name: N-ethylacetamide
38		Triphenyl phosphine oxide MF: C18H15OP MW: 278.3 g/mol IUPAC Name: diphenylphosphorylbenzene
40		Tributyl borate MF: C12H27BO3 MW: 230.15 g/mol IUPAC Name: tributyl borate
43		4-Methyl-imidazole MF: C4H6N2 MW: 82.1 g/mol IUPAC Name: 5-methyl-1H-imidazole
44		Melamine MF: C3H6N6 MW: 126.12 g/mol IUPAC Name: 1,3,5-triazine-2,4,6-triamine