Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

188 

Energy 298.15K 

161 

Atomization Enthalpy 298.15K 
x  157  x 
Atomization Enthalpy 0K 
 159  
Entropy (298.15K) 
 149  
Entropy at any temperature 

149 

Integrated Heat Capacity 
 149  
Heat Capacity (Cp) 
x  149  x 
Nuclear Repulsion Energy 

180 

HOMOLUMO Energies 

173 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 154 

Internal Coordinates 
 154  
Products of moments of inertia 
 172  
Rotational Constants 
 176  
Point Group 
 177  
Vibrations 
Vibrational Frequencies 
 171  
Vibrational Intensities 
 171  
Zeropoint energies 
 171  
Vibrational scaling factors 

Anharmonic frequencies and constants 

2 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

153 

Dipole 
 154  
Quadrupole 
 149  
Polarizability 
 134  
Other results 
Spin 

0 

Number of basis functions 

6 

Diagnostics 

3 

Conformations 

1 
