Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

204 

Energy 298.15K 

166 

Atomization Enthalpy 298.15K 
x  148  x 
Atomization Enthalpy 0K 
 163  
Entropy (298.15K) 
 154  
Entropy at any temperature 

154 

Integrated Heat Capacity 
 154  
Heat Capacity (Cp) 
x  154  x 
Nuclear Repulsion Energy 

203 

HOMOLUMO Energies 

200 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 192 

Internal Coordinates 
x  192  x 
Products of moments of inertia 
x  196  x 
Rotational Constants 
x  202  x 
Point Group 
 204  
Vibrations 
Vibrational Frequencies 
 185  
Vibrational Intensities 
 185  
Zeropoint energies 
 185  
Vibrational scaling factors 

Anharmonic frequencies and constants 



Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

144 

Dipole 
x  145  x 
Quadrupole 
 143  
Polarizability 
 145  
Other results 
Spin 

0 

Number of basis functions 

3 

Diagnostics 

0 

Conformations 

1 
