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

All data (experiment and calculated) in the CCCBDB for NH+ (imidogen cation)


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      
Enthalpy 0K enthalpy of formation      
Energy 0K   265  
Energy 298.15K   240  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy  221 
Entropy at any temperature   221  
Integrated Heat Capacity integrated heat capacity  221 
Heat Capacity (Cp) Heat capacity  221 
Nuclear Repulsion Energy   258  
HOMO-LUMO Energies HOMO energies   258  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  244  
Internal Coordinates bond lengths bond angles x244x
Products of moments of inertia moments of inertia x249x
Rotational Constants rotational constants x257x
Point Group  259 
Vibrations Vibrational Frequencies vibrations x258x
Vibrational Intensities  236 
Zero-point energies x258x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   135  
Dipole dipole  147 
Quadrupole quadrupole  145 
Polarizability polarizability  148 
Other results Spin   256  
Number of basis functions   5  
Diagnostics   1  
Conformations   1