Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

236 

Energy 298.15K 

195 

Atomization Enthalpy 298.15K 
x  186  x 
Atomization Enthalpy 0K 
 198  
Entropy (298.15K) 
 176  
Entropy at any temperature 

176 

Integrated Heat Capacity 
 176  
Heat Capacity (Cp) 
 176  
Nuclear Repulsion Energy 

195 

HOMOLUMO Energies 

216 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 198 

Internal Coordinates 
 198  
Products of moments of inertia 
x  212  x 
Rotational Constants 
x  217  x 
Point Group 
 217  
Vibrations 
Vibrational Frequencies 
 198  
Vibrational Intensities 
 138  
Zeropoint energies 
 198  
Vibrational scaling factors 

Anharmonic frequencies and constants 

2 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

158 

Dipole 
x  165  x 
Quadrupole 
 104  
Polarizability 
 139  
Other results 
Spin 

0 

Number of basis functions 

6 

Diagnostics 

4 

Conformations 

1 
