Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

273 

Energy 298.15K 

240 

Atomization Enthalpy 298.15K 
x  231  x 
Atomization Enthalpy 0K 
 231  
Entropy (298.15K) 
x  205  x 
Entropy at any temperature 

205 

Integrated Heat Capacity 
x  205  x 
Heat Capacity (Cp) 
x  203  x 
Nuclear Repulsion Energy 

237 

HOMOLUMO Energies 

209 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 204 

Internal Coordinates 
x  204  x 
Products of moments of inertia 
x  216  x 
Rotational Constants 
x  220  x 
Point Group 
 223  
Vibrations 
Vibrational Frequencies 
x  220  x 
Vibrational Intensities 
 217  
Zeropoint energies 
 220  
Vibrational scaling factors 

Anharmonic frequencies and constants 

2 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

168 

Dipole 
x  171  x 
Quadrupole 
 167  
Polarizability 
 146  
Other results 
Spin 

0 

Number of basis functions 

7 

Diagnostics 

5 

Conformations 

1 
