Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

182 

Energy 298.15K 

158 

Atomization Enthalpy 298.15K 
x  152  x 
Atomization Enthalpy 0K 
 153  
Entropy (298.15K) 
 153  
Entropy at any temperature 

153 

Integrated Heat Capacity 
 153  
Heat Capacity (Cp) 
x  153  x 
Nuclear Repulsion Energy 

176 

HOMOLUMO Energies 

166 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 159 

Internal Coordinates 
 159  
Products of moments of inertia 
 169  
Rotational Constants 
 174  
Point Group 
 174  
Vibrations 
Vibrational Frequencies 
 170  
Vibrational Intensities 
 169  
Zeropoint energies 
 170  
Vibrational scaling factors 

Anharmonic frequencies and constants 

2 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

145 

Dipole 
 148  
Quadrupole 
 143  
Polarizability 
 131  
Other results 
Spin 

0 

Number of basis functions 

6 

Diagnostics 

3 

Conformations 

1 
