Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

245 

Energy 298.15K 

222 

Atomization Enthalpy 298.15K 
x  194  x 
Atomization Enthalpy 0K 
 192  
Entropy (298.15K) 
x  202  x 
Entropy at any temperature 

202 

Integrated Heat Capacity 
 202  
Heat Capacity (Cp) 
 202  
Nuclear Repulsion Energy 

240 

HOMOLUMO Energies 

240 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
x  229 

Internal Coordinates 
x  229  x 
Products of moments of inertia 
x  232  x 
Rotational Constants 
x  239  x 
Point Group 
 241  
Vibrations 
Vibrational Frequencies 
 239  
Vibrational Intensities 
 235  
Zeropoint energies 
 239  
Vibrational scaling factors 

Anharmonic frequencies and constants 



Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

147 

Dipole 
x  150  x 
Quadrupole 
 148  
Polarizability 
 148  
Other results 
Spin 

0 

Number of basis functions 

4 

Diagnostics 

1 

Conformations 

1 
