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 BCl3 (Borane, trichloro-)

Other names
Borane, trichloro-; Boron chloride; Boron chloride (BCl3); Boron trichloride; Chlorure de bore; Trichloroboron; Trichloroborane; UN 1741;

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   263  
Energy 298.15K   215  
Atomization Enthalpy 298.15K x207x
Atomization Enthalpy 0K x218x
Entropy (298.15K) entropy x198x
Entropy at any temperature   198  
Integrated Heat Capacity integrated heat capacity x198x
Heat Capacity (Cp) Heat capacity x198x
Nuclear Repulsion Energy   231  
HOMO-LUMO Energies HOMO energies   204  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x211  
Internal Coordinates bond lengths bond angles x211x
Products of moments of inertia moments of inertia  219 
Rotational Constants rotational constants  223 
Point Group  224 
Vibrations Vibrational Frequencies vibrations x1278x
Vibrational Intensities  205 
Zero-point energies x213x
Vibrational scaling factors x
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   161  
Dipole dipole x164x
Quadrupole quadrupole  159 
Polarizability polarizability  145 
Other results Spin   0  
Number of basis functions   4  
Conformations   1  
2015 06 10 17:36