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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   201  
Energy 298.15K   9  
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   197  
HOMO-LUMO Energies HOMO energies   197  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  195  
Internal Coordinates bond lengths bond angles x0x
Products of moments of inertia moments of inertia  190 
Rotational Constants rotational constants  196 
Point Group  198 
Vibrations Vibrational Frequencies vibrations  206 
Vibrational Intensities  204 
Zero-point energies  206 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   128  
Dipole dipole  128 
Quadrupole quadrupole  128 
Polarizability polarizability  129 
Other results Spin   0  
Number of basis functions   29  
Diagnostics   0  
Conformations   1