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

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

INChI
InChI=1/C2H7N3O/c1-3-7-5-2-6-8-4-1/h1-5H/b3-1-

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      
Enthalpy 0K enthalpy of formation      
Energy 0K   117  
Energy 298.15K   103  
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   87  
HOMO-LUMO Energies HOMO energies   66  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  85  
Internal Coordinates bond lengths bond angles  85 
Products of moments of inertia moments of inertia  82 
Rotational Constants rotational constants  83 
Point Group  88 
Vibrations Vibrational Frequencies vibrations  80 
Vibrational Intensities  80 
Zero-point energies  80 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   85  
Dipole dipole  85 
Quadrupole quadrupole  85 
Polarizability polarizability  80 
Other results Spin   0  
Number of basis functions   9  
Diagnostics   3  
Conformations   1