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

using model chemistry: B97D3/aug-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 B97D3/aug-cc-pVTZ
 hartrees
Energy at 0K-129.870007
Energy at 298.15K-129.869809
HF Energy-129.870007
Nuclear repulsion energy25.674007
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 B97D3/aug-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 1892 1863 36.82      

Unscaled Zero Point Vibrational Energy (zpe) 946.1 cm-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 931.6 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 B97D3/aug-cc-pVTZ
B
1.69470

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/aug-cc-pVTZ

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
O11.1542
N21.1542

picture of Nitric oxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.084      
2 N 0.084      


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 0.182 0.182
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -9.659 0.000 0.000
y 0.000 -10.834 0.000
z 0.000 0.000 -11.429
Traceless
 xyz
x 1.472 0.000 0.000
y 0.000 -0.290 0.000
z 0.000 0.000 -1.182
Polar
3z2-r2-2.364
x2-y21.175
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.385 0.000 0.000
y 0.000 1.562 0.000
z 0.000 0.000 2.316


<r2> (average value of r2) Å2
<r2> 11.620
(<r2>)1/2 3.409