Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 
x 


Energy 0K 

256 

Energy 298.15K 

230 

Atomization Enthalpy 298.15K 
x  223  x 
Atomization Enthalpy 0K 
x  228  x 
Entropy (298.15K) 
x  210  x 
Entropy at any temperature 

210 

Integrated Heat Capacity 
x  210  x 
Heat Capacity (Cp) 
x  210  x 
Nuclear Repulsion Energy 

217 

HOMOLUMO Energies 

210 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 192 

Internal Coordinates 
 192  
Products of moments of inertia 
 196  
Rotational Constants 
 200  
Point Group 
 203  
Vibrations 
Vibrational Frequencies 
 198  
Vibrational Intensities 
 191  
Zeropoint energies 
 198  
Vibrational scaling factors 

Anharmonic frequencies and constants 



Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

165 

Dipole 
x  156  x 
Quadrupole 
 148  
Polarizability 
 138  
Other results 
Spin 

0 

Number of basis functions 

4 

Diagnostics 

5 

Conformations 

1 
