Water | SSHADE

Molecule

Name: Water

Name and identifiers

IUPAC name: (1H1,2H1,16O)Water
Secondary names: Hydrogen oxide, Dihydrogen oxide, HDO-16
InChI: InChI=1S/H2O/h1H2/i1+0/hDH
InChI key: XLYOFNOQVPJJNP-NAQDNALJSA-N
Comments: $HD^{16}O$ isotope

Structure and atomic composition

Formula: $HD^{16}O$
Chemical formula: H2O
Isotopic formula: [1]HD[16]O
Structural formula: [1H][16O][2H]
Charge: 0
Unpaired electrons: 0

	Atom	Name	Number
	$^1H$	Hydrogen	1
	$^2H$ or $D$	Hydrogen	1
	$^{16}O$	Oxygen	1

Relations

no

Isotopic composition

Isotope mixture type: pure isotope

Nuclear spin isomers

Spin type: unique
Spin quantum numbers: 0

Molar mass: 19.016841 $g/mol$
State STP: liquid
Protic: protic
Polarity: polar
Dipole: 1.855 $D$

Fundamental vibration modes

Molecule symmetry

Cs

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	$-^{16}O-D$	$A_{}'$	no	2727.0	2726.73			active	active		Raman: 2718 $cm^{-1}$ (gas)
V2	bending	$HD^{16}O$	$A_{}'$	no	1402.0	1402.2			active	active
V3	stretching	$-^{16}O-^{1}H$	$A_{}'$	no	3707.0	3707.47			active	active

Comments

Data from NIST Chemistry WebBook

Chemical functions and bonds

Chemical functions

	Function	Number
	$R-OH$	2

Chemical bonds

	Bond	Number
	$-^{16}O-^{1}H$	1
	$-^{16}O-D$	1

NIST Chemistry Webbook: Water-d