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

using model chemistry: B2PLYP/6-311G**

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 B2PLYP/6-311G**
 hartrees
Energy at 0K-129.827741
Energy at 298.15K-129.827542
HF Energy-129.711266
Nuclear repulsion energy25.646394
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 B2PLYP/6-311G**
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 1916 1916 22.69      

Unscaled Zero Point Vibrational Energy (zpe) 958.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 958.1 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 B2PLYP/6-311G**
B
1.69105

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-311G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.539
N2 0.000 0.000 -0.616

Atom - Atom Distances (Å)
  O1 N2
O11.1555
N21.1555

picture of Nitric oxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.054      
2 N 0.054      


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 0.122 0.122
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -9.474 0.000 0.000
y 0.000 -10.601 0.000
z 0.000 0.000 -11.375
Traceless
 xyz
x 1.514 0.000 0.000
y 0.000 -0.176 0.000
z 0.000 0.000 -1.338
Polar
3z2-r2-2.676
x2-y21.126
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.773 0.000 0.000
y 0.000 0.730 0.000
z 0.000 0.000 1.824


<r2> (average value of r2) Å2
<r2> 11.532
(<r2>)1/2 3.396