Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

203 

Energy 298.15K 

174 

Atomization Enthalpy 298.15K 
x  168  x 
Atomization Enthalpy 0K 
 173  
Entropy (298.15K) 
 163  
Entropy at any temperature 

163 

Integrated Heat Capacity 
 163  
Heat Capacity (Cp) 
x  163  x 
Nuclear Repulsion Energy 

194 

HOMOLUMO Energies 

187 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 168 

Internal Coordinates 
 168  
Products of moments of inertia 
 184  
Rotational Constants 
 188  
Point Group 
 188  
Vibrations 
Vibrational Frequencies 
x  188  x 
Vibrational Intensities 
 188  
Zeropoint energies 
x  188  x 
Vibrational scaling factors 
x 
Anharmonic frequencies and constants 

2 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

156 

Dipole 
 158  
Quadrupole 
 154  
Polarizability 
 137  
Other results 
Spin 

0 

Number of basis functions 

6 

Diagnostics 

4 

Conformations 

1 
