Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 
x 


Energy 0K 

1139 

Energy 298.15K 

294 

Atomization Enthalpy 298.15K 
x  280  x 
Atomization Enthalpy 0K 
x  282  x 
Entropy (298.15K) 
x  249  x 
Entropy at any temperature 

249 

Integrated Heat Capacity 
x  249  x 
Heat Capacity (Cp) 
x  249  x 
Nuclear Repulsion Energy 

1069 

HOMOLUMO Energies 

1013 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
x  1023 

Internal Coordinates 
x  1023  x 
Products of moments of inertia 
x  1036  x 
Rotational Constants 
x  1046  x 
Point Group 
 1048  
Vibrations 
Vibrational Frequencies 
x  1046  x 
Vibrational Intensities 
 872  
Zeropoint energies 
x  1046  x 
Vibrational scaling factors 
x 
Anharmonic frequencies and constants 



Electronic States 
Electronic states 
x 
322 

Electrostatics 
Atom charges 

581 

Dipole 
x  697  x 
Quadrupole 
x  619  x 
Polarizability 
x  541  x 
Other results 
Spin 

342 

Number of basis functions 

38 

Diagnostics 

6 

Conformations 

1 
