Heavy water | SSHADE

Molecule

Name: Heavy water

Name and identifiers

IUPAC name: (2H2)Water
Secondary names: deuterium oxide, Water-d2, Dideuterium monoxide, D2O
InChI: InChI=1S/H2O/h1H2/i/hD2
InChI key: XLYOFNOQVPJJNP-ZSJDYOACSA-N
CAS number: 7789-20-0
Comments: $D2O$ natural D-substituted

Structure and atomic composition

Formula: $D_2O$
Chemical formula: H2O
Isotopic formula: D2O
Structural formula: O([2H])[2H]
Charge: 0
Unpaired electrons: 0

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

Relations

no

Isotopic composition

Isotope mixture type: partly substituted

Nuclear spin isomers

Spin type: equilibrated

Molar mass: 20.0276 $g/mol$
State STP: solid
Protic: protic
Polarity: polar
Dipole: 1.87 $D$

Fundamental vibration modes

Molecule symmetry

C2v

Case

nonlinear-triatomic

Vibrations number

3

Vibrations

Label	Mode	Bond	Symmetry	Degeneracy	Fundamental frequency	Observed frequency	Observed frequency	Harmonic frequency	Activity IR	Activity Raman	Strength	Comments
V1	stretching sym.	$D_2O$	$A_{1}$	no	2671.0	2671.46			active	active		Raman: 2666 $cm^{-1}$ (gas)
V2	bending	$D_2O$	$A_{1}$	no	1178.0	1178.33			active	active
V3	stretching asym.	$D_2O$	$B_{1}$	no	2788.0	2788.05			active	active

Comments

Data from NIST Chemistry WebBook

Publications

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

Chemical functions and bonds

Chemical functions

	Function	Number
	$R-OH$	2

Chemical bonds

	Bond	Number
	$-O-D$	2

NIST Chemistry Webbook: deuterium oxide