return to home page

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

All data (experiment and calculated) in the CCCBDB for HCNH (HCNH)

INChI
InChI=1S/CH2N/c1-2/h1-2H

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   742  
Energy 298.15K   20  
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   744  
HOMO-LUMO Energies HOMO energies   741  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  741  
Internal Coordinates bond lengths bond angles  741 
Products of moments of inertia moments of inertia  722 
Rotational Constants rotational constants  737 
Point Group  745 
Vibrations Vibrational Frequencies vibrations  735 
Vibrational Intensities  636 
Zero-point energies  735 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   432  
Dipole dipole  568 
Quadrupole quadrupole  506 
Polarizability polarizability  402 
Other results Spin   744  
Number of basis functions   31  
Diagnostics   0  
Conformations   2 x