Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

202 

Energy 298.15K 

170 

Atomization Enthalpy 298.15K 
x  164  x 
Atomization Enthalpy 0K 
 171  
Entropy (298.15K) 
x  169  x 
Entropy at any temperature 

169 

Integrated Heat Capacity 
x  169  x 
Heat Capacity (Cp) 
x  169  x 
Nuclear Repulsion Energy 

190 

HOMOLUMO Energies 

175 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 170 

Internal Coordinates 
 170  
Products of moments of inertia 
 178  
Rotational Constants 
 183  
Point Group 
 186  
Vibrations 
Vibrational Frequencies 
x  182  x 
Vibrational Intensities 
 181  
Zeropoint energies 
x  182  x 
Vibrational scaling factors 
x 
Anharmonic frequencies and constants 

2 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

152 

Dipole 
 155  
Quadrupole 
 148  
Polarizability 
 132  
Other results 
Spin 

0 

Number of basis functions 

6 

Diagnostics 

4 

Conformations 

1 
