Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 
x 


Energy 0K 

271 

Energy 298.15K 

227 

Atomization Enthalpy 298.15K 
x  220  x 
Atomization Enthalpy 0K 
x  221  x 
Entropy (298.15K) 
x  190  x 
Entropy at any temperature 

190 

Integrated Heat Capacity 
x  190  x 
Heat Capacity (Cp) 
x  190  x 
Nuclear Repulsion Energy 

230 

HOMOLUMO Energies 

225 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
x  200 

Internal Coordinates 
x  200  x 
Products of moments of inertia 
x  217  x 
Rotational Constants 
x  222  x 
Point Group 
 222  
Vibrations 
Vibrational Frequencies 
x  221  x 
Vibrational Intensities 
x  212  x 
Zeropoint energies 
x  221  x 
Vibrational scaling factors 
x 
Anharmonic frequencies and constants 

2 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

165 

Dipole 
x  168  x 
Quadrupole 
 160  
Polarizability 
 143  
Other results 
Spin 

10 

Number of basis functions 

34 

Diagnostics 

5 

Conformations 

1 
