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
Relations
  • no
Isotope mixture type
partly substituted
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
32.048022 $g/mol$
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 $-O-D$ $A_{}'$ 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: $^{12}CH_3^{16}O^2H$. Modes from VPL Molecular Spectroscopic Database
Publications
Chemical functions
  Function Number
$R-OH$ 1
Chemical bonds
  Bond Number
$\geq C-H$ 3
$\geq C-O-$ 1
$-O-D$ 1