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All results from a given calculation for NO (Nitric oxide)

using model chemistry: PBEPBEultrafine/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 2Π
Energy calculated at PBEPBEultrafine/6-31G**
 hartrees
Energy at 0K-129.758768
Energy at 298.15K-129.758569
HF Energy-129.758768
Nuclear repulsion energy25.312618
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at PBEPBEultrafine/6-31G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 1906 1880 24.93      

Unscaled Zero Point Vibrational Energy (zpe) 952.9 cm-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 939.8 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 PBEPBEultrafine/6-31G**
B
1.64732

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBEultrafine/6-31G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.546
N2 0.000 0.000 -0.624

Atom - Atom Distances (Å)
  O1 N2
O11.1707
N21.1707

picture of Nitric oxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.095      
2 N 0.095      


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 0.166 0.166
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -9.450 0.000 0.000
y 0.000 -10.535 0.000
z 0.000 0.000 -11.104
Traceless
 xyz
x 1.369 0.000 0.000
y 0.000 -0.258 0.000
z 0.000 0.000 -1.111
Polar
3z2-r2-2.222
x2-y21.085
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.834 0.000 0.000
y 0.000 0.788 0.000
z 0.000 0.000 1.805


<r2> (average value of r2) Å2
<r2> 11.589
(<r2>)1/2 3.404