Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

207 

Energy 298.15K 

174 

Atomization Enthalpy 298.15K 
x  160  x 
Atomization Enthalpy 0K 
 162  
Entropy (298.15K) 
 160  
Entropy at any temperature 

160 

Integrated Heat Capacity 
 160  
Heat Capacity (Cp) 
 160  
Nuclear Repulsion Energy 

200 

HOMOLUMO Energies 

119 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
x  178 

Internal Coordinates 
x  177  x 
Products of moments of inertia 
x  187  x 
Rotational Constants 
x  193  x 
Point Group 
 196  
Vibrations 
Vibrational Frequencies 
x  192  x 
Vibrational Intensities 
 186  
Zeropoint energies 
 192  
Vibrational scaling factors 

Anharmonic frequencies and constants 

2 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

131 

Dipole 
x  135  x 
Quadrupole 
 128  
Polarizability 
 127  
Other results 
Spin 

0 

Number of basis functions 

6 

Diagnostics 

4 

Conformations 

1 
