Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

254 

Energy 298.15K 

223 

Atomization Enthalpy 298.15K 
x  217  x 
Atomization Enthalpy 0K 
 218  
Entropy (298.15K) 
x  186  x 
Entropy at any temperature 

186 

Integrated Heat Capacity 
x  186  x 
Heat Capacity (Cp) 
x  186  x 
Nuclear Repulsion Energy 

213 

HOMOLUMO Energies 

210 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 185 

Internal Coordinates 
x  185  x 
Products of moments of inertia 
 200  
Rotational Constants 
 205  
Point Group 
 205  
Vibrations 
Vibrational Frequencies 
 202  
Vibrational Intensities 
 199  
Zeropoint energies 
 202  
Vibrational scaling factors 

Anharmonic frequencies and constants 

2 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

166 

Dipole 
x  169  x 
Quadrupole 
 162  
Polarizability 
 143  
Other results 
Spin 

0 

Number of basis functions 

6 

Diagnostics 

5 

Conformations 

1 
