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

using model chemistry: B2PLYP/daug-cc-pVTZ

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/daug-cc-pVTZ
 hartrees
Energy at 0K-129.864698
Energy at 298.15K-129.864499
HF Energy-129.728284
Nuclear repulsion energy25.697036
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/daug-cc-pVTZ
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 1891 1891 27.19      

Unscaled Zero Point Vibrational Energy (zpe) 945.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 945.5 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/daug-cc-pVTZ
B
1.69774

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/daug-cc-pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.538
N2 0.000 0.000 -0.615

Atom - Atom Distances (Å)
  O1 N2
O11.1532
N21.1532

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/daug-cc-pVTZ 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 0.175 0.175
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.899 0.000 0.000
y 0.000 -9.738 0.000
z 0.000 0.000 -11.468
Traceless
 xyz
x -0.295 0.000 0.000
y 0.000 1.445 0.000
z 0.000 0.000 -1.150
Polar
3z2-r2-2.299
x2-y2-1.160
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.526 0.000 0.000
y 0.000 1.388 0.000
z 0.000 0.000 2.285


<r2> (average value of r2) Å2
<r2> 11.649
(<r2>)1/2 3.413