return to home page

II.A.3. (XII.A.1.)

Listing of experimental geometry data for H2O (Water)

Rotational Constants (cm-1)
See section I.F.4 to change rotational constant units
A B C
27.87700 14.51200 9.28500
Rotational Constants from 1966Herzberg
Calculated rotational constants for H2O (Water).

Point Group C2v

Internal coordinates (distances (r) in Å) (angles (a) in degrees) (dihedrals (d) in degrees)
Description Value Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4
rOH 0.958 1 2 1979Hoy/Bun:1 re
aHOH 104.4776 2 1 3 1979Hoy/Bun:1 equilibrium
picture of Water

Bond descriptions
Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-O 2

Atom x (Å) y (Å) z (Å)
O1 0.0000 0.0000 0.1173
H2 0.0000 0.7572 -0.4692
H3 0.0000 -0.7572 -0.4692

Atom - Atom Distances (Å)
  O1 H2 H3
O10.95780.9578
H20.95781.5144
H30.95781.5144

Calculated geometries for H2O (Water).


References
By selecting the following links, you may be leaving NIST webspace. We have provided these links to other web sites because they may have information that would be of interest to you. No inferences should be drawn on account of other sites being referenced, or not, from this page. There may be other web sites that are more appropriate for your purpose. NIST does not necessarily endorse the views expressed, or concur with the facts presented on these sites. Further, NIST does not endorse any commercial products that may be mentioned on these sites. Please address comments about this page to cccbdb@nist.gov.
squib reference DOI
1966Herzberg Herzberg, G., Electronic spectra and electronic structure of polyatomic molecules,Van Nostrand,New York, 1966  
1979Hoy/Bun:1 AR Hoy, PR Bunker, "A precise Solution of the Rotation Beninding Schrodinger Equation for a Triatomic Molecule with Application to the Water Molecule" J. Molecular Spectroscopy 74, 1-8, 1979 10.1016/0022-2852(79)90019-5

Got a better number? Please email us at cccbdb@nist.gov


Browse
PreviousNext