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

using model chemistry: B2PLYP/6-311+G(3df,2p)

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/6-311+G(3df,2p)
 hartrees
Energy at 0K-129.859374
Energy at 298.15K-129.859175
HF Energy-129.724932
Nuclear repulsion energy25.728982
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/6-311+G(3df,2p)
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 1907 1907 27.18      

Unscaled Zero Point Vibrational Energy (zpe) 953.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 953.2 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/6-311+G(3df,2p)
B
1.70196

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-311+G(3df,2p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.537
N2 0.000 0.000 -0.614

Atom - Atom Distances (Å)
  O1 N2
O11.1518
N21.1518

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/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.102      
2 N 0.102      


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 0.173 0.173
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.919 0.000 0.000
y 0.000 -9.733 0.000
z 0.000 0.000 -11.458
Traceless
 xyz
x -0.323 0.000 0.000
y 0.000 1.456 0.000
z 0.000 0.000 -1.132
Polar
3z2-r2-2.264
x2-y2-1.186
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.410 0.000 0.000
y 0.000 1.288 0.000
z 0.000 0.000 2.203


<r2> (average value of r2) Å2
<r2> 11.638
(<r2>)1/2 3.411