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

using model chemistry: B2PLYP/CEP-121G

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/CEP-121G
 hartrees
Energy at 0K-25.633333
Energy at 298.15K-25.633134
HF Energy-25.548951
Nuclear repulsion energy13.039999
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/CEP-121G
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 1894 1894 56.28      

Unscaled Zero Point Vibrational Energy (zpe) 946.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 946.7 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/CEP-121G
B
1.52333

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/CEP-121G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.568
N2 0.000 0.000 -0.649

Atom - Atom Distances (Å)
  O1 N2
O11.2174
N21.2174

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/CEP-121G 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 -0.068 0.068
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -9.670 0.000 0.000
y 0.000 -10.810 0.000
z 0.000 0.000 -11.957
Traceless
 xyz
x 1.713 0.000 0.000
y 0.000 0.003 0.000
z 0.000 0.000 -1.716
Polar
3z2-r2-3.432
x2-y21.140
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.768 0.000 0.000
y 0.000 0.723 0.000
z 0.000 0.000 2.129


<r2> (average value of r2) Å2
<r2> 10.798
(<r2>)1/2 3.286