National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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

Listing of experimental geometry data for MgOH (magnesium hydroxide)

Rotational Constants (cm-1)

See section I.F.4 to change rotational constant units
Rotational Constants from 1999App/And:10919
Calculated rotational constants for MgOH (magnesium hydroxide).

Point Group C∞v

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
rMgO 1.767 1 2 1999App/And:10919 re structure
rOH 0.940 1 3 1992Bar/And:225 re
aHOMg 180 2 1 3 1999App/And:10919 quasilinear
picture of magnesium hydroxide

Bond descriptions

Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-O 1
O-Mg 1

Atom x (Å) y (Å) z (Å)
O1 0.0000 0.0000 0.0000
Mg2 0.0000 0.0000 1.7670
H3 0.0000 0.0000 -0.9400

Atom - Atom Distances (Å)

  O1 Mg2 H3

Calculated geometries for MgOH (magnesium hydroxide).
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squib reference DOI
1992Bar/And:225 Barclay, W.L.; Anderson, M.A.; Ziurys, L.M. "The millimeter-wave spectrum of the MgOH radical." Chemical Physics Letters. 196, 225-232 (1992) 10.1016/0009-2614(92)85959-E
1999App/And:10919 AJ Apponi, MA Anderson, LM Ziurys "High resolution spectroscopy of MgOH (X 2Sigma+) in its v2 mode: Further evidence for quasilinearity" J. Chem. Phys. 111, 10919, 1999 10.1063/1.480455

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