Water | SSHADE

Loading [MathJax]/jax/output/SVG/jax.js

Molecule

Name: Water

Name and identifiers

IUPAC name: Water, Oxidane
Secondary names: Hydrogen oxide, Dihydrogen oxide, H2O
InChI: InChI=1S/H2O/h1H2
InChI key: XLYOFNOQVPJJNP-UHFFFAOYSA-N
CAS number: 7732-18-5
Comments: natural $H_2O$

Structure and atomic composition

Formula: $H_2O$
Chemical formula: H2O
Structural formula: [OH2]
Charge: 0
Unpaired electrons: 0

	Atom	Name	Number
	$H$	Hydrogen	2
	$O$	Oxygen	1

Relations

no

Isotopic composition

Isotope mixture type

terrestrial abundance

Isotopes

	Isotope	Mole fraction
	$H_2~^{16}O$	0.9973406
	$H_2~^{17}O$	0.0003799
	$H_2~^{18}O$	0.0020495
	$HD^{16}O$	0.0002294

Nuclear spin isomers

Spin type: equilibrated
Spin quantum numbers: 0, 1

Molar mass: 18.01528643 $g/mol$
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.	$H_2O$	$A_{1}$	no	3657.0	3656.65		3835.0	active	active	s	Raman: 3654 $cm^{-1}$ (gas)
V2	bending	$H_2O$	$A_{1}$	no	1595.0	1594.59		1648.0	active	active	vs
V3	stretching asym.	$H_2O$	$B_{1}$	no	3756.0	3755.79		3939.0	active	active	vs

Comments

vibration of the main isotope:

$H_2^{16}O$ . 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
	$-O-H$	2