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

All data (experiment and calculated) in the CCCBDB for ND2 (Amidogen-d2)

Other names

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 x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   329  
Energy 298.15K   237  
Atomization Enthalpy 298.15K x234x
Atomization Enthalpy 0K x242x
Entropy (298.15K) entropy x193x
Entropy at any temperature   193  
Integrated Heat Capacity integrated heat capacity x193x
Heat Capacity (Cp) Heat capacity x193x
Nuclear Repulsion Energy   281  
HOMO-LUMO Energies HOMO energies   284  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x244  
Internal Coordinates bond lengths bond angles  244 
Products of moments of inertia moments of inertia x256x
Rotational Constants rotational constants x261x
Point Group  262 
Vibrations Vibrational Frequencies vibrations  260 
Vibrational Intensities  233 
Zero-point energies  260 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   195  
Dipole dipole  176 
Quadrupole quadrupole  180 
Polarizability polarizability  161 
Other results Spin   195  
Number of basis functions   6  
Diagnostics   6  
Conformations   1