Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 
x 


Energy 0K 

203 

Energy 298.15K 

173 

Atomization Enthalpy 298.15K 
x  168  x 
Atomization Enthalpy 0K 
x  174  x 
Entropy (298.15K) 
x  163  x 
Entropy at any temperature 

163 

Integrated Heat Capacity 
x  163  x 
Heat Capacity (Cp) 
x  163  x 
Nuclear Repulsion Energy 

195 

HOMOLUMO Energies 

69 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 167 

Internal Coordinates 
x  167  x 
Products of moments of inertia 
 178  
Rotational Constants 
 183  
Point Group 
 189  
Vibrations 
Vibrational Frequencies 
x  186  x 
Vibrational Intensities 
 185  
Zeropoint energies 
x  186  x 
Vibrational scaling factors 
x 
Anharmonic frequencies and constants 



Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

160 

Dipole 
 162  
Quadrupole 
 157  
Polarizability 
 140  
Other results 
Spin 

0 

Number of basis functions 

6 

Diagnostics 

4 

Conformations 

1 
