Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 
x 


Energy 0K 

215 

Energy 298.15K 

184 

Atomization Enthalpy 298.15K 
x  177  x 
Atomization Enthalpy 0K 
x  182  x 
Entropy (298.15K) 
x  170  x 
Entropy at any temperature 

170 

Integrated Heat Capacity 
x  170  x 
Heat Capacity (Cp) 
x  170  x 
Nuclear Repulsion Energy 

195 

HOMOLUMO Energies 

100 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 173 

Internal Coordinates 
 0  
Products of moments of inertia 
x  189  x 
Rotational Constants 
x  194  x 
Point Group 
 195  
Vibrations 
Vibrational Frequencies 
x  195  x 
Vibrational Intensities 
 194  
Zeropoint energies 
 195  
Vibrational scaling factors 

Anharmonic frequencies and constants 

2 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

159 

Dipole 
x  164  x 
Quadrupole 
 159  
Polarizability 
 139  
Other results 
Spin 

0 

Number of basis functions 

6 

Diagnostics 

4 

Conformations 

1 
