Methanol | SSHADE

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 $CH_3OH$

Formula: $CH_3OH$
Chemical formula: CH3OH
Structural formula: [CH3][OH]
Charge: 0
Unpaired electrons: 0

Atom	Name	Number
$C$	Carbon	1
$H$	Hydrogen	4
$O$	Oxygen	1

Stereoisomers

Relations

no

Isotopic composition

Isotope mixture type

terrestrial abundance

Isotopes

	Isotope	Mole fraction
	$^{12}CH_3^{16}OH$	0.98644
	$^{13}CH_3^{16}OH$	0.01067
	$CH_3OD$	0.000115

Nuclear spin isomers

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 $K$

Properties

Molar mass: 32.0419 $g/mol$
State STP: liquid
State NTP: liquid
Protic: protic
Polarity: polar
Dipole: 1.7 $D$

Fundamental vibration modes

Molecule symmetry

Cs

Case

asymmetric-top

Vibrations number

12

Vibrations

Label	Mode	Bond	Symmetry	Degeneracy	Fundamental frequency	Observed frequency	Observed frequency	Activity IR	Activity Raman	Strength	Comments
V1	stretching	$-O-H$	$A_{}'$	no	3681.0	3681.0		active	active	m	Raman: 3270-3480 $cm^{-1}$ (liq)
V2	stretching asym.	$-C \leq H_3$	$A_{}'$	no	2999.0	2999.0		active	active	m	perpendicular antisymmetric stretching (A') - Raman: 2993 $cm^{-1}$ (liq)
V3	stretching sym.	$-C \leq H_3$	$A_{}'$	no	2844.0	2844.0		active	active	s	parallel symmetric stretching (A') - Raman: 2834 $cm^{-1}$ (liq)
V4	bending in-p	$-C \leq H_3$	$A_{}'$	no	1477.0	1477.0		active	active	m	in-plane antisymmetric bending - de-degenerated from and overlapped by $\nu_{10}$ - Raman: 1464 $cm^{-1}$ (liq)
V5	bending in-p	$-C \leq H_3$	$A_{}'$	no	1454.0	1454.0		active	inactive	m	in-plane symmetric bending
V6	bending	$-O-H$	$A_{}'$	no	1340.0	1340.0		active	inactive	s
V7	bending asym. in-p (rocking)	$-C \leq H_3$	$A_{}'$	no	1074.0	1074.0		active	active	w	overlapped by $\nu_8$ - Raman: 1107 $cm^{-1}$ (liq)
V8	stretching	$\geq C-O-$	$A_{}'$	no	1033.0	1033.0		active	active	vs	Raman: 1032 $cm^{-1}$ (gas), 1033 $cm^{-1}$ (liq)
V9	stretching asym.	$-C \leq H_3$	$A_{}"$	no	2970.0	2970.0		active	active	s	perpendicular antisymmetric stretching (A") - 2955 $cm^{-1}$ (gas), 2940 $cm^{-1}$ (liq)
V10	bending out-p	$-C \leq H_3$	$A_{}"$	no	1465.0	1465.0		active	active	m	out-of-plane antisymmetric bending - de-degenerated from and overlapped by $\nu_4$ - Raman: 1464 $cm^{-1}$ (liq)
V11	bending asym. in-p (rocking)	$-C \leq H_3$	$A_{}"$	no	1145.0			active	active	vw	Raman: 1165 $cm^{-1}$ (liq)
V12	deformation	$CH_3OH$	$A_{}"$	no	270.0	270.0	200.0	active	inactive	s	very inacurate position: 80-300, very broad mode

Comments

Vibrations of the main isotope:

$^{12}CH_3^{16}OH$ . Data from VPL Molecular Spectroscopic Database

Publications

Shimanouchi, 1972, Natl. Bur. Stand., 39, 1 - 160

Chemical functions and bonds

Chemical functions

	Function	Number
	$R-OH$	1

Chemical bonds

	Bond	Number
	$\geq C-H$	3
	$\geq C-O-$	1
	$-O-H$	1

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