Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

178 

Energy 298.15K 

155 

Atomization Enthalpy 298.15K 
x  149  x 
Atomization Enthalpy 0K 
 150  
Entropy (298.15K) 
 153  
Entropy at any temperature 

153 

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

175 

HOMOLUMO Energies 

169 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 159 

Internal Coordinates 
 159  
Products of moments of inertia 
 168  
Rotational Constants 
 173  
Point Group 
 173  
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 

146 

Dipole 
 149  
Quadrupole 
 144  
Polarizability 
 131  
Other results 
Spin 

0 

Number of basis functions 

6 

Diagnostics 

3 

Conformations 

1 
