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

using model chemistry: M06-2X/6-31G**

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 M06-2X/6-31G**
 hartrees
Energy at 0K-129.837217
Energy at 298.15K-129.837020
HF Energy-129.837217
Nuclear repulsion energy25.818384
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 M06-2X/6-31G**
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 2100 1996 39.04      

Unscaled Zero Point Vibrational Energy (zpe) 1049.9 cm-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 997.8 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 M06-2X/6-31G**
B
1.71381

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-31G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.536
N2 0.000 0.000 -0.612

Atom - Atom Distances (Å)
  O1 N2
O11.1478
N21.1478

picture of Nitric oxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.119      
2 N 0.119      


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 0.072 0.072
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -9.478 0.000 0.000
y 0.000 -10.534 0.000
z 0.000 0.000 -11.111
Traceless
 xyz
x 1.344 0.000 0.000
y 0.000 -0.239 0.000
z 0.000 0.000 -1.104
Polar
3z2-r2-2.209
x2-y21.056
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.808 0.000 0.000
y 0.000 0.769 0.000
z 0.000 0.000 1.759


<r2> (average value of r2) Å2
<r2> 11.398
(<r2>)1/2 3.376