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

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

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 PBEPBE/6-311+G(3df,2pd)
 hartrees
Energy at 0K-129.808805
Energy at 298.15K-129.808606
HF Energy-129.808805
Nuclear repulsion energy25.615810
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 PBEPBE/6-311+G(3df,2pd)
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 1896 1877 35.07      

Unscaled Zero Point Vibrational Energy (zpe) 948.0 cm-1
Scaled (by 0.99) Zero Point Vibrational Energy (zpe) 938.5 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 PBEPBE/6-311+G(3df,2pd)
B
1.68702

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.540
N2 0.000 0.000 -0.617

Atom - Atom Distances (Å)
  O1 N2
O11.1569
N21.1569

picture of Nitric oxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311+G(3df,2pd) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.077      
2 N 0.077      


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 0.219 0.219
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.974 0.000 0.000
y 0.000 -9.758 0.000
z 0.000 0.000 -11.512
Traceless
 xyz
x -0.339 0.000 0.000
y 0.000 1.485 0.000
z 0.000 0.000 -1.146
Polar
3z2-r2-2.292
x2-y2-1.216
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.510 0.000 0.000
y 0.000 1.329 0.000
z 0.000 0.000 2.284


<r2> (average value of r2) Å2
<r2> 11.710
(<r2>)1/2 3.422