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

All data (experiment and calculated) in the CCCBDB for HOCHNH (hydroxymethylimine)


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   340  
Energy 298.15K   10  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy  0 
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity  0 
Nuclear Repulsion Energy   341  
HOMO-LUMO Energies HOMO energies   302  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  338  
Internal Coordinates bond lengths bond angles  338 
Products of moments of inertia moments of inertia  330 
Rotational Constants rotational constants  338 
Point Group  343 
Vibrations Vibrational Frequencies vibrations  338 
Vibrational Intensities  302 
Zero-point energies  338 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   198  
Dipole dipole  266 
Quadrupole quadrupole  238 
Polarizability polarizability  198 
Other results Spin   0  
Number of basis functions   31  
Diagnostics   0  
Conformations   1