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

All data (experiment and calculated) in the CCCBDB for NHCHNH2 (aminomethanimine)


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   275  
Energy 298.15K   212  
Atomization Enthalpy 298.15K  190 
Atomization Enthalpy 0K  216 
Entropy (298.15K) entropy  176 
Entropy at any temperature   176  
Integrated Heat Capacity integrated heat capacity  176 
Heat Capacity (Cp) Heat capacity  176 
Nuclear Repulsion Energy   250  
HOMO-LUMO Energies HOMO energies   235  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  226  
Internal Coordinates bond lengths bond angles  226 
Products of moments of inertia moments of inertia  246 
Rotational Constants rotational constants  250 
Point Group  252 
Vibrations Vibrational Frequencies vibrations  214 
Vibrational Intensities  213 
Zero-point energies  214 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   237  
Dipole dipole  150 
Quadrupole quadrupole  145 
Polarizability polarizability  149 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   5  
Conformations   1