III.D.1.a. 
All results from a given calculation for NO (Nitric oxide)
using model chemistry: mPW1PW91/STO3G
States and conformations
State  Conformation  minimum conformation  conformer description  state description 

1  1  yes  C*V  ^{2}Π 
Energy calculated at mPW1PW91/STO3G
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  128.120505 
Energy at 298.15K  
HF Energy  128.120505 
Nuclear repulsion energy  24.086858 
Vibrational Frequencies calculated at mPW1PW91/STO3G
Unscaled Zero Point Vibrational Energy (zpe) 955.6 cm^{1}
Scaled (by 0.8789) Zero Point Vibrational Energy (zpe) 839.9 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  1911  1680  8.23 
Unscaled Zero Point Vibrational Energy (zpe) 955.6 cm^{1}
Scaled (by 0.8789) Zero Point Vibrational Energy (zpe) 839.9 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 mPW1PW91/STO3G
See section I.F.4 to change rotational constant units
B 

1.49164 
See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/STO3G
More geometry information
Point Group is C_{∞v}
Cartesians (Å)Atom  x (Å)  y (Å)  z (Å) 

O1  0.000  0.000  0.574 
N2  0.000  0.000  0.656 
Atom  Atom Distances (Å)
O1  N2  

O1  1.2303  
N2  1.2303 
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/STO3G Charges (e)
Number  Element  Mulliken  CHELPG  AIM  ESP 

1  O  0.017  
2  N  0.017 
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  0.330  0.330  
CHELPG  
AIM 
Electric Quadrupole moment
Quadrupole components in D Å



Polarizabilities
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