Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

143 

Energy 298.15K 

110 

Atomization Enthalpy 298.15K 
x  105  x 
Atomization Enthalpy 0K 
 109  
Entropy (298.15K) 
 98  
Entropy at any temperature 

98 

Integrated Heat Capacity 
 98  
Heat Capacity (Cp) 
 98  
Nuclear Repulsion Energy 

134 

HOMOLUMO Energies 

128 

Barriers to Internal Rotation 
 9  
Geometries 
Cartesians 
 174 

Internal Coordinates 
x  174  x 
Products of moments of inertia 
 131  
Rotational Constants 
 136  
Point Group 
 136  
Vibrations 
Vibrational Frequencies 
x  185  x 
Vibrational Intensities 
 184  
Zeropoint energies 
 185  
Vibrational scaling factors 

Anharmonic frequencies and constants 

2 

Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

111 

Dipole 
x  118  x 
Quadrupole 
 113  
Polarizability 
 98  
Other results 
Spin 

0 

Number of basis functions 

6 

Diagnostics 

3 

Conformations 

1 
