Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

200 

Energy 298.15K 

163 

Atomization Enthalpy 298.15K 
x  155  x 
Atomization Enthalpy 0K 
 157  
Entropy (298.15K) 
 142  
Entropy at any temperature 

142 

Integrated Heat Capacity 
 142  
Heat Capacity (Cp) 
 142  
Nuclear Repulsion Energy 

180 

HOMOLUMO Energies 

176 

Barriers to Internal Rotation 
 14  
Geometries 
Cartesians 
 177 

Internal Coordinates 
x  176  x 
Products of moments of inertia 
 174  
Rotational Constants 
 180  
Point Group 
 181  
Vibrations 
Vibrational Frequencies 
x  176  x 
Vibrational Intensities 
 171  
Zeropoint energies 
x  176  x 
Vibrational scaling factors 
x 
Anharmonic frequencies and constants 

2 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

111 

Dipole 
x  116  x 
Quadrupole 
 114  
Polarizability 
 112  
Other results 
Spin 

0 

Number of basis functions 

6 

Diagnostics 

5 

Conformations 

1 
