Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

169 

Energy 298.15K 

141 

Atomization Enthalpy 298.15K 
x  133  x 
Atomization Enthalpy 0K 
 137  
Entropy (298.15K) 
 129  
Entropy at any temperature 

129 

Integrated Heat Capacity 
 129  
Heat Capacity (Cp) 
 129  
Nuclear Repulsion Energy 

164 

HOMOLUMO Energies 

158 

Barriers to Internal Rotation 
 13  
Geometries 
Cartesians 
 144 

Internal Coordinates 
x  144  x 
Products of moments of inertia 
x  155  x 
Rotational Constants 
x  161  x 
Point Group 
 164  
Vibrations 
Vibrational Frequencies 
 158  
Vibrational Intensities 
 158  
Zeropoint energies 
 158  
Vibrational scaling factors 

Anharmonic frequencies and constants 



Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

130 

Dipole 
x  129  x 
Quadrupole 
 126  
Polarizability 
 127  
Other results 
Spin 

0 

Number of basis functions 

6 

Diagnostics 

4 

Conformations 

1 
