Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 
x 


Energy 0K 

207 

Energy 298.15K 

177 

Atomization Enthalpy 298.15K 
x  172  x 
Atomization Enthalpy 0K 
x  179  x 
Entropy (298.15K) 
x  177  x 
Entropy at any temperature 

177 

Integrated Heat Capacity 
x  177  x 
Heat Capacity (Cp) 
x  177  x 
Nuclear Repulsion Energy 

192 

HOMOLUMO Energies 

183 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
x  174 

Internal Coordinates 
x  174  x 
Products of moments of inertia 
x  184  x 
Rotational Constants 
x  189  x 
Point Group 
 189  
Vibrations 
Vibrational Frequencies 
x  188  x 
Vibrational Intensities 
 186  
Zeropoint energies 
x  188  x 
Vibrational scaling factors 
x 
Anharmonic frequencies and constants 



Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

154 

Dipole 
 154  
Quadrupole 
 148  
Polarizability 
 137  
Other results 
Spin 

0 

Number of basis functions 

6 

Diagnostics 

4 

Conformations 

1 
