Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 
x 


Energy 0K 

206 

Energy 298.15K 

177 

Atomization Enthalpy 298.15K 
x  170  x 
Atomization Enthalpy 0K 
x  176  x 
Entropy (298.15K) 
x  162  x 
Entropy at any temperature 

162 

Integrated Heat Capacity 
x  162  x 
Heat Capacity (Cp) 
x  162  x 
Nuclear Repulsion Energy 

193 

HOMOLUMO Energies 

75 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 169 

Internal Coordinates 
 0  
Products of moments of inertia 
 182  
Rotational Constants 
 188  
Point Group 
 192  
Vibrations 
Vibrational Frequencies 
 183  
Vibrational Intensities 
 182  
Zeropoint energies 
 183  
Vibrational scaling factors 

Anharmonic frequencies and constants 

2 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

155 

Dipole 
x  162  x 
Quadrupole 
 155  
Polarizability 
 139  
Other results 
Spin 

0 

Number of basis functions 

6 

Diagnostics 

4 

Conformations 

1 
