Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 
x 


Energy 0K 

254 

Energy 298.15K 

222 

Atomization Enthalpy 298.15K 
x  215  x 
Atomization Enthalpy 0K 
x  216  x 
Entropy (298.15K) 
 188  
Entropy at any temperature 

188 

Integrated Heat Capacity 
 188  
Heat Capacity (Cp) 
x  188  x 
Nuclear Repulsion Energy 

216 

HOMOLUMO Energies 

85 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 187 

Internal Coordinates 
x  187  x 
Products of moments of inertia 
x  201  x 
Rotational Constants 
x  206  x 
Point Group 
 208  
Vibrations 
Vibrational Frequencies 
x  205  x 
Vibrational Intensities 
 203  
Zeropoint energies 
x  205  x 
Vibrational scaling factors 
x 
Anharmonic frequencies and constants 

2 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

167 

Dipole 
x  170  x 
Quadrupole 
 163  
Polarizability 
 144  
Other results 
Spin 

4 

Number of basis functions 

65 

Diagnostics 

5 

Conformations 

1 
