Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

174 

Energy 298.15K 

149 

Atomization Enthalpy 298.15K 
x  145  x 
Atomization Enthalpy 0K 
 148  
Entropy (298.15K) 
 142  
Entropy at any temperature 

142 

Integrated Heat Capacity 
 142  
Heat Capacity (Cp) 
 142  
Nuclear Repulsion Energy 

168 

HOMOLUMO Energies 

162 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 151 

Internal Coordinates 
 150  
Products of moments of inertia 
 162  
Rotational Constants 
 166  
Point Group 
 168  
Vibrations 
Vibrational Frequencies 
 160  
Vibrational Intensities 
 159  
Zeropoint energies 
 160  
Vibrational scaling factors 

Anharmonic frequencies and constants 



Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

142 

Dipole 
 143  
Quadrupole 
 135  
Polarizability 
 127  
Other results 
Spin 

0 

Number of basis functions 

5 

Diagnostics 

2 

Conformations 

1 
