Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

194 

Energy 298.15K 

165 

Atomization Enthalpy 298.15K 
x  160  x 
Atomization Enthalpy 0K 
 161  
Entropy (298.15K) 
 151  
Entropy at any temperature 

151 

Integrated Heat Capacity 
 151  
Heat Capacity (Cp) 
 151  
Nuclear Repulsion Energy 

187 

HOMOLUMO Energies 

179 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 160 

Internal Coordinates 
x  0  x 
Products of moments of inertia 
 178  
Rotational Constants 
 183  
Point Group 
 184  
Vibrations 
Vibrational Frequencies 
x  180  x 
Vibrational Intensities 
 179  
Zeropoint energies 
x  180  x 
Vibrational scaling factors 
x 
Anharmonic frequencies and constants 

2 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

157 

Dipole 
x  160  x 
Quadrupole 
 155  
Polarizability 
 139  
Other results 
Spin 

0 

Number of basis functions 

6 

Diagnostics 

3 

Conformations 

1 
