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

All data (experiment and calculated) in the CCCBDB for B3N3H6 (borazine)

Other names
s-Triazaborane; s-Triazatriborine, hexahydro-; Borazole; Borazyne, cyclic trimer; Triborinetriamine; 1,3,5,2,4,6-Triazatriborine, hexahydro-; 1,3,5,2,4,6-triazatriborinane;
INChI
InChI=1S/B3H6N3/c1-4-2-6-3-5-1/h1-6H

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Energies
Entropies
Enthalpy 298.15K enthalpy of formation x    
Enthalpy 0K enthalpy of formation      
Energy 0K   211  
Energy 298.15K   10  
Atomization Enthalpy 298.15K x0x
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy x0x
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity x0x
Heat Capacity (Cp) Heat capacity x0x
Nuclear Repulsion Energy   207  
HOMO-LUMO Energies HOMO energies   207  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  205  
Internal Coordinates bond lengths bond angles x0x
Products of moments of inertia moments of inertia  199 
Rotational Constants rotational constants  206 
Point Group  208 
Vibrations Vibrational Frequencies vibrations  215 
Vibrational Intensities  213 
Zero-point energies  215 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   134  
Dipole dipole  133 
Quadrupole quadrupole  131 
Polarizability polarizability  135 
Other results Spin   0  
Number of basis functions   4  
Diagnostics   0  
Conformations   1