Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

184 

Energy 298.15K 

156 

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

153 

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

177 

HOMOLUMO Energies 

171 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 160 

Internal Coordinates 
 160  
Products of moments of inertia 
 170  
Rotational Constants 
 175  
Point Group 
 175  
Vibrations 
Vibrational Frequencies 
 172  
Vibrational Intensities 
 171  
Zeropoint energies 
 172  
Vibrational scaling factors 

Anharmonic frequencies and constants 

2 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

148 

Dipole 
 150  
Quadrupole 
 145  
Polarizability 
 133  
Other results 
Spin 

0 

Number of basis functions 

7 

Diagnostics 

3 

Conformations 

2 
x 