Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

213 

Energy 298.15K 

188 

Atomization Enthalpy 298.15K 
x  182  x 
Atomization Enthalpy 0K 
 187  
Entropy (298.15K) 
 172  
Entropy at any temperature 

172 

Integrated Heat Capacity 
 172  
Heat Capacity (Cp) 
 172  
Nuclear Repulsion Energy 

114 

HOMOLUMO Energies 

187 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
x  167 

Internal Coordinates 
x  167  x 
Products of moments of inertia 
 184  
Rotational Constants 
 189  
Point Group 
 190  
Vibrations 
Vibrational Frequencies 
x  190  x 
Vibrational Intensities 
 189  
Zeropoint energies 
x  190  x 
Vibrational scaling factors 
x 
Anharmonic frequencies and constants 

2 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

157 

Dipole 
 160  
Quadrupole 
 153  
Polarizability 
 137  
Other results 
Spin 

0 

Number of basis functions 

6 

Diagnostics 

4 

Conformations 

1 
