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

NIST policy on privacy, security, and accessibility.

Please rate our products
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to

return to home page

I.B.3. (II.A.2.)

All data (experiment and calculated) in the CCCBDB for BH (Boron monohydride)

Other names
Borane; Borane(1);

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   1085  
Energy 298.15K   70  
Atomization Enthalpy 298.15K x48x
Atomization Enthalpy 0K x51x
Entropy (298.15K) entropy x16x
Entropy at any temperature   16  
Integrated Heat Capacity integrated heat capacity x16x
Heat Capacity (Cp) Heat capacity x16x
Nuclear Repulsion Energy   1053  
HOMO-LUMO Energies HOMO energies   883  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x1001  
Internal Coordinates bond lengths bond angles x1001x
Products of moments of inertia moments of inertia x1002x
Rotational Constants rotational constants x1019x
Point Group  1056 
Vibrations Vibrational Frequencies vibrations x1018x
Vibrational Intensities  1062 
Zero-point energies x1018x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 507  
Electrostatics Atom charges   553  
Dipole dipole x735x
Quadrupole quadrupole  614 
Polarizability polarizability  619 
Other results Spin   509  
Number of basis functions   104  
Conformations   1  
2015 06 10 17:36