Water | SSHADE

Molecule

Name: Water

Name and identifiers

IUPAC name: (1H2,16O)Water
Secondary names: Hydrogen oxide, Dihydrogen oxide, Water-16O, H2O-16
InChI: InChI=1S/H2O/h1H2/i1+0/hH2
InChI key: XLYOFNOQVPJJNP-FNDQEIABSA-N
Comments: $H_2^{16}O$ isotope

Structure and atomic composition

Formula: $H_2~^{16}O$
Chemical formula: H2O
Isotopic formula: [1]H2[16]O
Structural formula: [1H][16O][1H]
Charge: 0
Unpaired electrons: 0

	Atom	Name	Number
	$^1H$	Hydrogen	2
	$^{16}O$	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: 18.010565 $g/mol$
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.	$H_2~^{16}O$	$A_{1}$	no	3657.0	3656.65		3835.0	active	active	s	Raman: 3654 $cm^{-1}$ (gas)
V2	bending	$H_2~^{16}O$	$A_{1}$	no	1595.0	1594.59		1648.0	active	active	vs
V3	stretching asym.	$H_2~^{16}O$	$B_{1}$	no	3756.0	3755.79		3939.0	active	active	vs

Comments

Data from NIST Chemistry WebBook

Chemical functions and bonds

Chemical functions

	Function	Number
	$R-OH$	2

Chemical bonds

	Bond	Number
	$-^{16}O-^{1}H$	2