Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

179 

Energy 298.15K 

150 

Atomization Enthalpy 298.15K 
x  144  x 
Atomization Enthalpy 0K 
 150  
Entropy (298.15K) 
 145  
Entropy at any temperature 

145 

Integrated Heat Capacity 
 145  
Heat Capacity (Cp) 
 145  
Nuclear Repulsion Energy 

172 

HOMOLUMO Energies 

163 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 154 

Internal Coordinates 
 154  
Products of moments of inertia 
 165  
Rotational Constants 
 170  
Point Group 
 170  
Vibrations 
Vibrational Frequencies 
 164  
Vibrational Intensities 
 163  
Zeropoint energies 
 164  
Vibrational scaling factors 

Anharmonic frequencies and constants 

2 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

143 

Dipole 
 146  
Quadrupole 
 141  
Polarizability 
 127  
Other results 
Spin 

0 

Number of basis functions 

6 

Diagnostics 

3 

Conformations 

2 
x 