Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 
x 


Energy 0K 

284 

Energy 298.15K 

229 

Atomization Enthalpy 298.15K 
x  221  x 
Atomization Enthalpy 0K 
x  222  x 
Entropy (298.15K) 
x  191  x 
Entropy at any temperature 

191 

Integrated Heat Capacity 
x  191  x 
Heat Capacity (Cp) 
x  191  x 
Nuclear Repulsion Energy 

244 

HOMOLUMO Energies 

234 

Barriers to Internal Rotation 
 21  
Geometries 
Cartesians 
 212 

Internal Coordinates 
x  212  x 
Products of moments of inertia 
x  228  x 
Rotational Constants 
x  234  x 
Point Group 
 232  
Vibrations 
Vibrational Frequencies 
x  232  x 
Vibrational Intensities 
 229  
Zeropoint energies 
x  232  x 
Vibrational scaling factors 
x 
Anharmonic frequencies and constants 

2 

Electronic States 
Electronic states 
x 
18 

Electrostatics 
Atom charges 

183 

Dipole 
x  184  x 
Quadrupole 
 178  
Polarizability 
x  170  x 
Other results 
Spin 

18 

Number of basis functions 

36 

Diagnostics 

5 

Conformations 

2 
x 