Molecule
Name
Water
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 H2O
Formula
H2O
Chemical formula
H2O
Structural formula
[OH2]
Charge
0
Unpaired electrons
0
  Atom Name Number
H Hydrogen 2
O Oxygen 1
Relations
  • no
Isotope mixture type
terrestrial abundance
Isotopes
  Isotope Mole fraction
H2 16O 0.9973406
H2 17O 0.0003799
H2 18O 0.0020495
HD16O 0.0002294
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
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. H2O A1 no 3657.0 3656.65 3835.0 active active s Raman: 3654 cm1 (gas)
V2 bending H2O A1 no 1595.0 1594.59 1648.0 active active vs
V3 stretching asym. H2O B1 no 3756.0 3755.79 3939.0 active active vs
Comments
vibration of the main isotope: H216O. Data from NIST Chemistry WebBook
Publications
Chemical functions
  Function Number
ROH 2
Chemical bonds
  Bond Number
OH 2