Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

136 

Energy 298.15K 

112 

Atomization Enthalpy 298.15K 
x  112  x 
Atomization Enthalpy 0K 
 113  
Entropy (298.15K) 
 104  
Entropy at any temperature 

104 

Integrated Heat Capacity 
 104  
Heat Capacity (Cp) 
x  104  x 
Nuclear Repulsion Energy 

131 

HOMOLUMO Energies 

122 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 118 

Internal Coordinates 
 117  
Products of moments of inertia 
 121  
Rotational Constants 
 126  
Point Group 
 130  
Vibrations 
Vibrational Frequencies 
 123  
Vibrational Intensities 
 122  
Zeropoint energies 
 123  
Vibrational scaling factors 

Anharmonic frequencies and constants 



Electronic States 
Electronic states 
x 
0 

Electrostatics 
Atom charges 

112 

Dipole 
 112  
Quadrupole 
 107  
Polarizability 
 97  
Other results 
Spin 

0 

Number of basis functions 

6 

Diagnostics 

1 

Conformations 

2 
x 