Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

182 

Energy 298.15K 

159 

Atomization Enthalpy 298.15K 
x  147  x 
Atomization Enthalpy 0K 
 147  
Entropy (298.15K) 
 153  
Entropy at any temperature 

153 

Integrated Heat Capacity 
 153  
Heat Capacity (Cp) 
 153  
Nuclear Repulsion Energy 

179 

HOMOLUMO Energies 

180 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 179 

Internal Coordinates 
x  179  x 
Products of moments of inertia 
x  171  x 
Rotational Constants 
x  178  x 
Point Group 
 180  
Vibrations 
Vibrational Frequencies 
 177  
Vibrational Intensities 
 177  
Zeropoint energies 
 177  
Vibrational scaling factors 

Anharmonic frequencies and constants 



Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

125 

Dipole 
x  126  x 
Quadrupole 
 124  
Polarizability 
 126  
Other results 
Spin 

0 

Number of basis functions 

4 

Diagnostics 

0 

Conformations 

1 
