Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 
x 


Energy 0K 

224 

Energy 298.15K 

184 

Atomization Enthalpy 298.15K 
x  178  x 
Atomization Enthalpy 0K 
x  186  x 
Entropy (298.15K) 
x  180  x 
Entropy at any temperature 

180 

Integrated Heat Capacity 
x  180  x 
Heat Capacity (Cp) 
x  180  x 
Nuclear Repulsion Energy 

203 

HOMOLUMO Energies 

194 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
x  184 

Internal Coordinates 
x  184  x 
Products of moments of inertia 
x  195  x 
Rotational Constants 
x  200  x 
Point Group 
 200  
Vibrations 
Vibrational Frequencies 
x  198  x 
Vibrational Intensities 
x  196  x 
Zeropoint energies 
x  198  x 
Vibrational scaling factors 
x 
Anharmonic frequencies and constants 

2 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

156 

Dipole 
x  165  x 
Quadrupole 
 158  
Polarizability 
x  140  x 
Other results 
Spin 

0 

Number of basis functions 

7 

Diagnostics 

4 

Conformations 

1 
