Water | SSHADE

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Molecule

Name: Water

Name and identifiers

IUPAC name: (1H2,18O)Water
Secondary names: Hydrogen oxide, Dihydrogen oxide, Water-18O, H2O-18
InChI: InChI=1S/H2O/h1H2/i1+2/hH2
InChI key: XLYOFNOQVPJJNP-OXEBXWKTSA-N
Comments: $H_2^{18}O$ isotope

Structure and atomic composition

Formula: $H_2~^{18}O$
Chemical formula: H2O
Isotopic formula: [1]H2[18]O
Structural formula: [1H][18O][1H]
Charge: 0
Unpaired electrons: 0

	Atom	Name	Number
	$^1H$	Hydrogen	2
	$^{18}O$	Oxygen	1

Relations

no

Isotopic composition

Isotope mixture type: pure isotope

Nuclear spin isomers

Spin type: equilibrated
Spin quantum numbers: 0, 1
Equilibrium ortho/para ratio: 3 (3/1)

Molar mass: 20.014811 $g/mol$
State STP: liquid
Protic: protic
Polarity: polar
Dipole: 1.855 $D$

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.	$H_2~^{18}O$	$A_{1}$	no	3650.0	3649.68			active	active
V2	bending	$H_2~^{18}O$	$A_{1}$	no	1588.0	1588.275			active	active
V3	stretching asym.	$H_2~^{18}O$	$B_{1}$	no	3742.0	3741.58			active	active

Comments

Data from NIST Chemistry WebBook

Chemical functions and bonds

Chemical functions

	Function	Number
	$R-OH$	2

Chemical bonds

	Bond	Number
	$-^{18}O-^{1}H$	2