Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

176 

Energy 298.15K 

150 

Atomization Enthalpy 298.15K 
x  144  x 
Atomization Enthalpy 0K 
 147  
Entropy (298.15K) 
x  147  x 
Entropy at any temperature 

147 

Integrated Heat Capacity 
x  147  x 
Heat Capacity (Cp) 
x  146  x 
Nuclear Repulsion Energy 

173 

HOMOLUMO Energies 

77 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 157 

Internal Coordinates 
 0  
Products of moments of inertia 
 159  
Rotational Constants 
 164  
Point Group 
 171  
Vibrations 
Vibrational Frequencies 
 163  
Vibrational Intensities 
 162  
Zeropoint energies 
 163  
Vibrational scaling factors 

Anharmonic frequencies and constants 



Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

144 

Dipole 
 147  
Quadrupole 
 142  
Polarizability 
 128  
Other results 
Spin 

0 

Number of basis functions 

6 

Diagnostics 

3 

Conformations 

1 
