Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 
x 


Energy 0K 

257 

Energy 298.15K 

218 

Atomization Enthalpy 298.15K 
x  212  x 
Atomization Enthalpy 0K 
x  219  x 
Entropy (298.15K) 
x  203  x 
Entropy at any temperature 

203 

Integrated Heat Capacity 
x  203  x 
Heat Capacity (Cp) 
x  203  x 
Nuclear Repulsion Energy 

228 

HOMOLUMO Energies 

221 

Barriers to Internal Rotation 
 27  
Geometries 
Cartesians 
x  200 

Internal Coordinates 
x  200  x 
Products of moments of inertia 
 208  
Rotational Constants 
 213  
Point Group 
 214  
Vibrations 
Vibrational Frequencies 
x  210  x 
Vibrational Intensities 
 203  
Zeropoint energies 
 210  
Vibrational scaling factors 

Anharmonic frequencies and constants 

2 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

170 

Dipole 
x  167  x 
Quadrupole 
 106  
Polarizability 
 144  
Other results 
Spin 

0 

Number of basis functions 

7 

Diagnostics 

5 

Conformations 

1 
