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
- 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