Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

175 

Energy 298.15K 

153 

Atomization Enthalpy 298.15K 
x  144  x 
Atomization Enthalpy 0K 
 143  
Entropy (298.15K) 
 139  
Entropy at any temperature 

139 

Integrated Heat Capacity 
 139  
Heat Capacity (Cp) 
x  139  x 
Nuclear Repulsion Energy 

170 

HOMOLUMO Energies 

156 

Barriers to Internal Rotation 
 10  
Geometries 
Cartesians 
 154 

Internal Coordinates 
x  154  x 
Products of moments of inertia 
x  174  x 
Rotational Constants 
x  178  x 
Point Group 
 186  
Vibrations 
Vibrational Frequencies 
 162  
Vibrational Intensities 
 162  
Zeropoint energies 
 162  
Vibrational scaling factors 

Anharmonic frequencies and constants 



Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

142 

Dipole 
x  130  x 
Quadrupole 
 124  
Polarizability 
 128  
Other results 
Spin 

0 

Number of basis functions 

5 

Diagnostics 

3 

Conformations 

1 
