return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All data (experiment and calculated) in the CCCBDB for CHNH2+ (Aminocarbene cation)

1907021335
INChI
InChI=1S/CH3N/c1-2/h1H,2H2/q+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   12  
Energy 298.15K   6  
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   13  
HOMO-LUMO Energies HOMO energies   12  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  12  
Internal Coordinates bond lengths bond angles  12 
Products of moments of inertia moments of inertia  7 
Rotational Constants rotational constants  12 
Point Group  14 
Vibrations Vibrational Frequencies vibrations  12 
Vibrational Intensities  556 
Zero-point energies  12 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Raman frequencies and intensities   10  
Electronic States Electronic states   0  
Electrostatics Atom charges   7  
Dipole dipole  7 
Quadrupole quadrupole  7 
Polarizability polarizability  7 
Other results Spin   13  
Number of basis functions   41  
Conformations   1