Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

172 

Energy 298.15K 

148 

Atomization Enthalpy 298.15K 
x  146  x 
Atomization Enthalpy 0K 
 149  
Entropy (298.15K) 
x  145  x 
Entropy at any temperature 

145 

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

168 

HOMOLUMO Energies 

166 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
x  166 

Internal Coordinates 
x  166  x 
Products of moments of inertia 
 165  
Rotational Constants 
 167  
Point Group 
 169  
Vibrations 
Vibrational Frequencies 
x  164  x 
Vibrational Intensities 
 158  
Zeropoint energies 
x  164  x 
Vibrational scaling factors 
x 
Anharmonic frequencies and constants 



Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

161 

Dipole 
 96  
Quadrupole 
 93  
Polarizability 
 98  
Other results 
Spin 

0 

Number of basis functions 

3 

Diagnostics 

4 

Conformations 

1 
