Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 
x 


Energy 0K 

202 

Energy 298.15K 

172 

Atomization Enthalpy 298.15K 
x  167  x 
Atomization Enthalpy 0K 
x  173  x 
Entropy (298.15K) 
x  165  x 
Entropy at any temperature 

165 

Integrated Heat Capacity 
x  165  x 
Heat Capacity (Cp) 
x  165  x 
Nuclear Repulsion Energy 

198 

HOMOLUMO Energies 

190 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 170 

Internal Coordinates 
 170  
Products of moments of inertia 
 185  
Rotational Constants 
 190  
Point Group 
 190  
Vibrations 
Vibrational Frequencies 
 188  
Vibrational Intensities 
 187  
Zeropoint energies 
 188  
Vibrational scaling factors 

Anharmonic frequencies and constants 

2 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

156 

Dipole 
x  162  x 
Quadrupole 
 157  
Polarizability 
 139  
Other results 
Spin 

0 

Number of basis functions 

6 

Diagnostics 

4 

Conformations 

1 
