Methanol | SSHADE

Molecule

Name: Methanol

IUPAC name: deuteriooxymethane
Secondary names: Methan(2H)ol, D-substituted Methanol, Deuteromethanol, Methanol-D, Methanol-D1, Methanol-OD, Methyl alcohol-D, CH3OD, CH3DO
InChI: InChI=1S/CH4O/c1-2/h2H,1H3/i2D
InChI key: OKKJLVBELUTLKV-VMNATFBRSA-N
CAS number: 1455-13-6
Comments: natural D-substituted $CH_3OD$

Formula: $CH_3OD$
Chemical formula: CH3OH
Isotopic formula: CH3OD
Structural formula: [CH3][O][2H]
Charge: 0
Unpaired electrons: 0

Atom	Name	Number
$C$	Carbon	1
$H$	Hydrogen	3
$^2H$ or $D$	Hydrogen	1
$O$	Oxygen	1

Stereoisomers

Relations

no

Isotopic composition

Isotope mixture type: partly substituted

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: 32.048022 $g/mol$
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	Activity IR	Activity Raman	Strength	Comments
V1	stretching	$-O-D$	$A_{}'$	no	2718.0	2718.0	active	active	m	- 2467 $cm^{-1}$ (liq), Raman: 2420-2560 $cm^{-1}$ (liq)
V2	stretching asym.	$-C \leq H_3$	$A_{}'$	no	3000.0	3000.0	active	active	m	perpendicular antisymmetric stretching (A') - 2978 $cm^{-1}$ (liq), Raman: 2992 $cm^{-1}$ (liq)
V3	stretching sym.	$-C \leq H_3$	$A_{}'$	no	2843.0	2843.0	active	active	s	parallel symmetric stretching (A') - 2838 $cm^{-1}$ (liq), Raman: 2834 $cm^{-1}$ (liq)
V4	bending in-p	$-C \leq H_3$	$A_{}'$	no	1473.0	1473.0	active	active	m	in-plane antisymmetric bending - de-degenerated from and overlapped by $\nu_{10}$ - 1469 $cm^{-1}$ (liq), Raman: 1463 $cm^{-1}$ (liq)
V5	bending in-p	$-C \leq H_3$	$A_{}'$	no	1456.0	1456.0	active	inactive	m	in-plane symmetric bending - 1449 $cm^{-1}$ (liq)
V6	bending	$-O-D$	$A_{}'$	no	864.0	864.0	active	inactive	s	940 $cm^{-1}$ (liq), Raman: 955 $cm^{-1}$ (liq)
V7	bending asym. in-p (rocking)	$-C \leq H_3$	$A_{}'$	no	1230.0	1230.0	active	active	w	1231 $cm^{-1}$ (liq), Raman: 1226 $cm^{-1}$ (liq)
V8	stretching	$\geq C-O-$	$A_{}'$	no	1040.0	1040.0	active	active	vs	1038 $cm^{-1}$ (liq), Raman: 1029 $cm^{-1}$ (liq)
V9	stretching asym.	$-C \leq H_3$	$A_{}"$	no	2960.0	2960.0	active	active	s	perpendicular antisymmetric stretching (A") - 2951 $cm^{-1}$ (liq), Raman: 2943 $cm^{-1}$ (liq)
V10	bending out-p	$-C \leq H_3$	$A_{}"$	no	1473.0	1473.0	active	active	m	out-of-plane antisymmetric bending - de-degenerated from and overlapped by $\nu_4$ - 1469 $cm^{-1}$ (liq), Raman: 1463 $cm^{-1}$ (liq)
V11	bending asym. in-p (rocking)	$-C \leq H_3$	$A_{}"$	no	1160.0	1160.0	active	active	vw	Raman: 1163 $cm^{-1}$ (liq)
V12	deformation	$CH_3OD$	$A_{}"$	no	213.0		active	inactive		calculated frequency - 475 $cm^{-1}$ (liq) very broad

Comments

Vibrations of the isotope:

^{12} C H_{3}^{16} O^{2} H

$^{12}CH_3^{16}O^2H$ . Modes 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
	$-O-D$	1

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