Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 
x 


Energy 0K 

912 

Energy 298.15K 

225 

Atomization Enthalpy 298.15K 
x  202  x 
Atomization Enthalpy 0K 
x  203  x 
Entropy (298.15K) 
x  171  x 
Entropy at any temperature 

171 

Integrated Heat Capacity 
x  171  x 
Heat Capacity (Cp) 
x  171  x 
Nuclear Repulsion Energy 

866 

HOMOLUMO Energies 

779 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
x  816 

Internal Coordinates 
x  816  x 
Products of moments of inertia 
x  819  x 
Rotational Constants 
x  836  x 
Point Group 
 858  
Vibrations 
Vibrational Frequencies 
x  828  x 
Vibrational Intensities 
 773  
Zeropoint energies 
x  828  x 
Vibrational scaling factors 
x 
Anharmonic frequencies and constants 

2 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

553 

Dipole 
x  672  x 
Quadrupole 
 599  
Polarizability 
 536  
Other results 
Spin 

2 

Number of basis functions 

52 

Diagnostics 

4 

Conformations 

2 
x 