National Institute of Standards and Technology

Computational Chemistry Comparison and Benchmark DataBase
Release 22	May 2022
NIST Standard Reference Database 101

I	Introduction
II	Experimental data
III	Calculated data
IV	Data comparisons
V	Cost comparisons
VI	Input and output files
VII	Tutorials and Units
VIII	Links to other sites
IX	Feedback
X	Older CCCBDB versions
XII	Geometries
XIII	Vibrations
XIV	Reaction data
XV	Entropy data
XVI	Bibliographic data
XVII	Ion data
XVIII	Bad calculations
XIX	Index of properties
XX	H-bond dimers
XXI	Oddities

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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

A	B	C
	0.50158

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

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
O1		1.7670	0.9400
Mg2	1.7670		2.7070
H3	0.9400	2.7070

Calculated geometries for MgOH (magnesium hydroxide).

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