Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 
x 


Energy 0K 

242 

Energy 298.15K 

211 

Atomization Enthalpy 298.15K 
x  204  x 
Atomization Enthalpy 0K 
x  210  x 
Entropy (298.15K) 
x  192  x 
Entropy at any temperature 

192 

Integrated Heat Capacity 
x  192  x 
Heat Capacity (Cp) 
x  192  x 
Nuclear Repulsion Energy 

207 

HOMOLUMO Energies 

197 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
x  189 

Internal Coordinates 
x  189  x 
Products of moments of inertia 
 193  
Rotational Constants 
 198  
Point Group 
 199  
Vibrations 
Vibrational Frequencies 
x  193  x 
Vibrational Intensities 
 191  
Zeropoint energies 
x  193  x 
Vibrational scaling factors 
x 
Anharmonic frequencies and constants 

2 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

157 

Dipole 
x  156  x 
Quadrupole 
 152  
Polarizability 
 136  
Other results 
Spin 

0 

Number of basis functions 

5 

Diagnostics 

5 

Conformations 

1 
