Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

268 

Energy 298.15K 

235 

Atomization Enthalpy 298.15K 
x  228  x 
Atomization Enthalpy 0K 
 230  
Entropy (298.15K) 
 204  
Entropy at any temperature 

204 

Integrated Heat Capacity 
 204  
Heat Capacity (Cp) 
 202  
Nuclear Repulsion Energy 

235 

HOMOLUMO Energies 

206 

Barriers to Internal Rotation 
 13  
Geometries 
Cartesians 
 200 

Internal Coordinates 
x  200  x 
Products of moments of inertia 
x  211  x 
Rotational Constants 
x  219  x 
Point Group 
 224  
Vibrations 
Vibrational Frequencies 
 216  
Vibrational Intensities 
 213  
Zeropoint energies 
 216  
Vibrational scaling factors 

Anharmonic frequencies and constants 

2 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

167 

Dipole 
x  171  x 
Quadrupole 
 166  
Polarizability 
 146  
Other results 
Spin 

0 

Number of basis functions 

7 

Diagnostics 

5 

Conformations 

1 
