III.D.1.a. 
All results from a given calculation for NO (Nitric oxide)
using model chemistry: B3PW91/TZVP
States and conformations
State  Conformation  minimum conformation  conformer description  state description 

1  1  yes  C*V  ^{2}Π 
Energy calculated at B3PW91/TZVP
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
hartrees  

Energy at 0K  129.885193 
Energy at 298.15K  
HF Energy  129.885193 
Nuclear repulsion energy  25.896884 
Vibrational Frequencies calculated at B3PW91/TZVP
Unscaled Zero Point Vibrational Energy (zpe) 1001.3 cm^{1}
Scaled (by 0.9643) Zero Point Vibrational Energy (zpe) 965.5 cm^{1}
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Mode Number  Symmetry  Frequency (cm^{1})  Scaled Frequency (cm^{1})  IR Intensities (km mol^{1}) 

1  Σ  2003  1931  42.27 
Unscaled Zero Point Vibrational Energy (zpe) 1001.3 cm^{1}
Scaled (by 0.9643) Zero Point Vibrational Energy (zpe) 965.5 cm^{1}
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm^{1})
from geometry optimized at B3PW91/TZVP
See section I.F.4 to change rotational constant units
B 

1.72425 
See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/TZVP
More geometry information
Point Group is C_{∞v}
Cartesians (Å)Atom  x (Å)  y (Å)  z (Å) 

O1  0.000  0.000  0.534 
N2  0.000  0.000  0.610 
Atom  Atom Distances (Å)
O1  N2  

O1  1.1443  
N2  1.1443 
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/TZVP Charges (e)
Number  Element  Mulliken  CHELPG  AIM  ESP 

1  O  0.010  
2  N  0.010 
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
x  y  z  Total  

0.000  0.000  0.118  0.118  
CHELPG  
AIM 
Electric Quadrupole moment
Quadrupole components in D Å



Polarizabilities
Components of the polarizability tensor.
Units are
Å^{3} (Angstrom cubed)
Change units.
x  y  z  

x  0.935  0.000  0.000 
y  0.000  0.897  0.000 
z  0.000  0.000  2.004 
<r^{2}> (averge value of r^{2}) Å^{2}
<r^{2}>  11.494 

(<r^{2}>)^{1/2}  3.390 