Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

212 

Energy 298.15K 

180 

Atomization Enthalpy 298.15K 
x  174  x 
Atomization Enthalpy 0K 
 176  
Entropy (298.15K) 
x  165  x 
Entropy at any temperature 

165 

Integrated Heat Capacity 
 165  
Heat Capacity (Cp) 
x  165  x 
Nuclear Repulsion Energy 

194 

HOMOLUMO Energies 

188 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 167 

Internal Coordinates 
x  0  x 
Products of moments of inertia 
x  187  x 
Rotational Constants 
x  192  x 
Point Group 
 192  
Vibrations 
Vibrational Frequencies 
x  187  x 
Vibrational Intensities 
 186  
Zeropoint energies 
x  187  x 
Vibrational scaling factors 
x 
Anharmonic frequencies and constants 

2 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

159 

Dipole 
x  164  x 
Quadrupole 
x  157  x 
Polarizability 
x  143  x 
Other results 
Spin 

0 

Number of basis functions 

7 

Diagnostics 

3 

Conformations 

1 
