Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 



Enthalpy 0K 



Energy 0K 

189 

Energy 298.15K 

7 

Atomization Enthalpy 298.15K 
 6  
Atomization Enthalpy 0K 
 147  
Entropy (298.15K) 
 0  
Entropy at any temperature 

0 

Integrated Heat Capacity 
 0  
Heat Capacity (Cp) 
x  0  x 
Nuclear Repulsion Energy 

187 

HOMOLUMO Energies 

187 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 187 

Internal Coordinates 
 187  
Products of moments of inertia 
 19  
Rotational Constants 
 20  
Point Group 
 188  
Vibrations 
Vibrational Frequencies 
 186  
Vibrational Intensities 
 168  
Zeropoint energies 
 186  
Vibrational scaling factors 

Anharmonic frequencies and constants 



Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

109 

Dipole 
 108  
Quadrupole 
 106  
Polarizability 
 97  
Other results 
Spin 

185 

Number of basis functions 

3 

Diagnostics 

0 

Conformations 

1 
