Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 
x 


Energy 0K 

192 

Energy 298.15K 

162 

Atomization Enthalpy 298.15K 
x  157  x 
Atomization Enthalpy 0K 
x  162  x 
Entropy (298.15K) 
x  150  x 
Entropy at any temperature 

150 

Integrated Heat Capacity 
x  150  x 
Heat Capacity (Cp) 
x  150  x 
Nuclear Repulsion Energy 

184 

HOMOLUMO Energies 

101 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 157 

Internal Coordinates 
 157  
Products of moments of inertia 
 171  
Rotational Constants 
 176  
Point Group 
 181  
Vibrations 
Vibrational Frequencies 
 170  
Vibrational Intensities 
 169  
Zeropoint energies 
 170  
Vibrational scaling factors 

Anharmonic frequencies and constants 

1 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

155 

Dipole 
 155  
Quadrupole 
 148  
Polarizability 
 137  
Other results 
Spin 

0 

Number of basis functions 

6 

Diagnostics 

3 

Conformations 

1 
