Property 
Experiment 
Calculated 
Comparison 
Energies Entropies 
Enthalpy 298.15K 
x 


Enthalpy 0K 



Energy 0K 

218 

Energy 298.15K 

11 

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

0 

Integrated Heat Capacity 
 0  
Heat Capacity (Cp) 
 0  
Nuclear Repulsion Energy 

213 

HOMOLUMO Energies 

212 

Barriers to Internal Rotation 
 0  
Geometries 
Cartesians 
 212 

Internal Coordinates 
x  212  x 
Products of moments of inertia 
x  204  x 
Rotational Constants 
x  212  x 
Point Group 
 214  
Vibrations 
Vibrational Frequencies 
 222  
Vibrational Intensities 
 216  
Zeropoint energies 
 222  
Vibrational scaling factors 

Anharmonic frequencies and constants 



Electronic States 
Electronic states 

0 

Electrostatics 
Atom charges 

130 

Dipole 
x  134  x 
Quadrupole 
 130  
Polarizability 
 130  
Other results 
Spin 

0 

Number of basis functions 

4 

Diagnostics 

0 

Conformations 

1 
