Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 
x 


Energy 0K 

249 

Energy 298.15K 

228 

Atomization Enthalpy 298.15K 
x  223  x 
Atomization Enthalpy 0K 
x  222  x 
Entropy (298.15K) 
x  193  x 
Entropy at any temperature 

193 

Integrated Heat Capacity 
x  193  x 
Heat Capacity (Cp) 
x  193  x 
Nuclear Repulsion Energy 

205 

HOMOLUMO Energies 

197 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 176 

Internal Coordinates 
 176  
Products of moments of inertia 
 193  
Rotational Constants 
 196  
Point Group 
 199  
Vibrations 
Vibrational Frequencies 
x  194  x 
Vibrational Intensities 
 189  
Zeropoint energies 
x  194  x 
Vibrational scaling factors 
x 
Anharmonic frequencies and constants 



Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

162 

Dipole 
x  156  x 
Quadrupole 
 153  
Polarizability 
 138  
Other results 
Spin 

0 

Number of basis functions 

4 

Diagnostics 

4 

Conformations 

1 
