Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

202 

Energy 298.15K 

177 

Atomization Enthalpy 298.15K 
x  165  x 
Atomization Enthalpy 0K 
 163  
Entropy (298.15K) 
x  163  x 
Entropy at any temperature 

163 

Integrated Heat Capacity 
x  163  x 
Heat Capacity (Cp) 
x  163  x 
Nuclear Repulsion Energy 

197 

HOMOLUMO Energies 

79 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
x  185 

Internal Coordinates 
x  184  x 
Products of moments of inertia 
x  192  x 
Rotational Constants 
x  198  x 
Point Group 
 198  
Vibrations 
Vibrational Frequencies 
x  197  x 
Vibrational Intensities 
 194  
Zeropoint energies 
x  197  x 
Vibrational scaling factors 
x 
Anharmonic frequencies and constants 



Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

128 

Dipole 
x  130  x 
Quadrupole 
x  123  x 
Polarizability 
x  160  x 
Other results 
Spin 

0 

Number of basis functions 

5 

Diagnostics 

4 

Conformations 

1 
