Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 
x 


Energy 0K 

837 

Energy 298.15K 

307 

Atomization Enthalpy 298.15K 
x  301  x 
Atomization Enthalpy 0K 
x  302  x 
Entropy (298.15K) 
x  260  x 
Entropy at any temperature 

260 

Integrated Heat Capacity 
x  260  x 
Heat Capacity (Cp) 
x  260  x 
Nuclear Repulsion Energy 

790 

HOMOLUMO Energies 

775 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
x  741 

Internal Coordinates 
x  741  x 
Products of moments of inertia 
x  763  x 
Rotational Constants 
x  767  x 
Point Group 
 770  
Vibrations 
Vibrational Frequencies 
x  767  x 
Vibrational Intensities 
 603  
Zeropoint energies 
x  767  x 
Vibrational scaling factors 
x 
Anharmonic frequencies and constants 



Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

389 

Dipole 
x  431  x 
Quadrupole 
 388  
Polarizability 
x  365  x 
Other results 
Spin 

4 

Number of basis functions 

9 

Diagnostics 

6 

Conformations 

1 
