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

All data (experiment and calculated) in the CCCBDB for BrCN (Cyanogen bromide)

Other names
Bromine cyanide; Bromocyan; Bromocyanide; Bromocyanogen; Cyanobromide; Cyanogen monobromide; Bromine monocyanide; Cyanic bromide;
INChI
InChI=1/CBrN/c2-1-3

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 x    
Energy 0K   227  
Energy 298.15K   206  
Atomization Enthalpy 298.15K x194x
Atomization Enthalpy 0K x192x
Entropy (298.15K) entropy x183x
Entropy at any temperature   183  
Integrated Heat Capacity integrated heat capacity x183x
Heat Capacity (Cp) Heat capacity x183x
Nuclear Repulsion Energy   203  
HOMO-LUMO Energies HOMO energies   203  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x204  
Internal Coordinates bond lengths bond angles x204x
Products of moments of inertia moments of inertia x199x
Rotational Constants rotational constants x204x
Point Group  204 
Vibrations Vibrational Frequencies vibrations x205x
Vibrational Intensities  200 
Zero-point energies x205x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   130  
Dipole dipole  129 
Quadrupole quadrupole  125 
Polarizability polarizability  131 
Other results Spin   0  
Number of basis functions   4  
Diagnostics   5  
Conformations   1