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

All data (experiment and calculated) in the CCCBDB for HCONH2CN2H4 (formamide aminomethanimine dimer)


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   127  
Energy 298.15K   105  
Atomization Enthalpy 298.15K  35 
Atomization Enthalpy 0K  37 
Entropy (298.15K) entropy  74 
Entropy at any temperature   74  
Integrated Heat Capacity integrated heat capacity  74 
Heat Capacity (Cp) Heat capacity  74 
Nuclear Repulsion Energy   97  
HOMO-LUMO Energies HOMO energies   76  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  95  
Internal Coordinates bond lengths bond angles  95 
Products of moments of inertia moments of inertia  91 
Rotational Constants rotational constants  94 
Point Group  98 
Vibrations Vibrational Frequencies vibrations  91 
Vibrational Intensities  91 
Zero-point energies  91 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   90  
Dipole dipole  89 
Quadrupole quadrupole  87 
Polarizability polarizability  86 
Other results Spin   0  
Number of basis functions   4  
Diagnostics   3  
Conformations   1