Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 
x 


Energy 0K 

795 

Energy 298.15K 

296 

Atomization Enthalpy 298.15K 
x  287  x 
Atomization Enthalpy 0K 
x  288  x 
Entropy (298.15K) 
x  254  x 
Entropy at any temperature 

254 

Integrated Heat Capacity 
x  254  x 
Heat Capacity (Cp) 
x  254  x 
Nuclear Repulsion Energy 

264 

HOMOLUMO Energies 

722 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
x  679 

Internal Coordinates 
x  679  x 
Products of moments of inertia 
x  703  x 
Rotational Constants 
x  707  x 
Point Group 
 714  
Vibrations 
Vibrational Frequencies 
x  705  x 
Vibrational Intensities 
 672  
Zeropoint energies 
x  705  x 
Vibrational scaling factors 
x 
Anharmonic frequencies and constants 



Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

379 

Dipole 
x  427  x 
Quadrupole 
x  387  x 
Polarizability 
x  349  x 
Other results 
Spin 

25 

Number of basis functions 

8 

Diagnostics 

6 

Conformations 

1 
