National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
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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I.B.3. (II.A.2.)

All data (experiment and calculated) in the CCCBDB for BeOH (beryllium hydroxide)

Other names
BeOH; Beryllium hydroxide;

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Enthalpy 298.15K enthalpy of formation x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   675  
Energy 298.15K   164  
Atomization Enthalpy 298.15K x156x
Atomization Enthalpy 0K x171x
Entropy (298.15K) entropy x127x
Entropy at any temperature   127  
Integrated Heat Capacity integrated heat capacity x127x
Heat Capacity (Cp) Heat capacity x126x
Nuclear Repulsion Energy   653  
HOMO-LUMO Energies HOMO energies   546  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  624  
Internal Coordinates bond lengths bond angles  624 
Products of moments of inertia moments of inertia  627 
Rotational Constants rotational constants  636 
Point Group  657 
Vibrations Vibrational Frequencies vibrations  2418 
Vibrational Intensities  603 
Zero-point energies  636 
Vibrational scaling factors  
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   392  
Dipole dipole  450 
Quadrupole quadrupole  408 
Polarizability polarizability  396 
Other results Spin   604  
Number of basis functions   34  
Conformations   2 x
2015 06 10 17:36