Molecule
Name
Methanol
IUPAC name
Methanol
Secondary names
Methyl alcohol, Methyl hydroxide, Methyl hydrate, Methylic alcohol, Hydroxymethane, CH3OH, CH4O
InChI
InChI=1S/CH4O/c1-2/h2H,1H3
InChI key
OKKJLVBELUTLKV-UHFFFAOYSA-N
CAS number
67-56-1
Comments
natural CH3OH
Formula
CH3OH
Chemical formula
CH3OH
Structural formula
[CH3][OH]
Charge
0
Unpaired electrons
0
  Atom Name Number
C Carbon 1
H Hydrogen 4
O Oxygen 1
Relations
  • no
Isotope mixture type
terrestrial abundance
Isotopes
  Isotope Mole fraction
12CH316OH 0.98644
13CH316OH 0.01067
CH3OD 0.000115
Spin type
equilibrated
Spin quantum numbers
1/2 (para, E), 3/2 (ortho, A)
Equilibrium ortho/para ratio
1 (2/2)
Temperature at half ortho/para ratio
7.0 K
Molar mass
32.0419 g/mol
State STP
liquid
State NTP
liquid
Protic
protic
Polarity
polar
Dipole
1.7 D
Molecule symmetry
Cs
Case
asymmetric-top
Vibrations number
12
Vibrations
Label Mode Bond Symmetry Degeneracy Fundamental frequency Observed frequency Observed frequency Harmonic frequency Activity IR Activity Raman Strength Comments
V1 stretching OH A no 3681.0 3681.0 active active m Raman: 3270-3480 cm1 (liq)
V2 stretching asym. CH3 A no 2999.0 2999.0 active active m perpendicular antisymmetric stretching (A') - Raman: 2993 cm1 (liq)
V3 stretching sym. CH3 A no 2844.0 2844.0 active active s parallel symmetric stretching (A') - Raman: 2834 cm1 (liq)
V4 bending in-p CH3 A no 1477.0 1477.0 active active m in-plane antisymmetric bending - de-degenerated from and overlapped by ν10 - Raman: 1464 cm1 (liq)
V5 bending in-p CH3 A no 1454.0 1454.0 active inactive m in-plane symmetric bending
V6 bending OH A no 1340.0 1340.0 active inactive s
V7 bending asym. in-p (rocking) CH3 A no 1074.0 1074.0 active active w overlapped by ν8 - Raman: 1107 cm1 (liq)
V8 stretching CO A no 1033.0 1033.0 active active vs Raman: 1032 cm1 (gas), 1033 cm1 (liq)
V9 stretching asym. CH3 A" no 2970.0 2970.0 active active s perpendicular antisymmetric stretching (A") - 2955 cm1 (gas), 2940 cm1 (liq)
V10 bending out-p CH3 A" no 1465.0 1465.0 active active m out-of-plane antisymmetric bending - de-degenerated from and overlapped by ν4 - Raman: 1464 cm1 (liq)
V11 bending asym. in-p (rocking) CH3 A" no 1145.0 active active vw Raman: 1165 cm1 (liq)
V12 deformation CH3OH A" no 270.0 270.0 200.0 active inactive s very inacurate position: 80-300, very broad mode
Comments
Vibrations of the main isotope: 12CH316OH. Data from VPL Molecular Spectroscopic Database
Publications
Chemical functions
  Function Number
ROH 1
Chemical bonds
  Bond Number
CH 3
CO 1
OH 1