Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 
x 


Energy 0K 

211 

Energy 298.15K 

184 

Atomization Enthalpy 298.15K 
x  179  x 
Atomization Enthalpy 0K 
x  185  x 
Entropy (298.15K) 
x  170  x 
Entropy at any temperature 

170 

Integrated Heat Capacity 
x  170  x 
Heat Capacity (Cp) 
x  170  x 
Nuclear Repulsion Energy 

192 

HOMOLUMO Energies 

187 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 166 

Internal Coordinates 
 166  
Products of moments of inertia 
 182  
Rotational Constants 
 186  
Point Group 
 186  
Vibrations 
Vibrational Frequencies 
 184  
Vibrational Intensities 
 184  
Zeropoint energies 
 184  
Vibrational scaling factors 

Anharmonic frequencies and constants 

2 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

158 

Dipole 
 160  
Quadrupole 
 153  
Polarizability 
 138  
Other results 
Spin 

0 

Number of basis functions 

6 

Diagnostics 

4 

Conformations 

1 
