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All results from a given calculation for OH (Hydroxyl radical)

using model chemistry: M06-2X/TZVP

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/TZVP
 hartrees
Energy at 0K-75.729986
Energy at 298.15K-75.729732
HF Energy-75.729986
Nuclear repulsion energy4.350118
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/TZVP
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 3748 3546 18.67      

Unscaled Zero Point Vibrational Energy (zpe) 1874.0 cm-1
Scaled (by 0.9462) Zero Point Vibrational Energy (zpe) 1773.1 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/TZVP
B
18.77449

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.108
H2 0.000 0.000 -0.865

Atom - Atom Distances (Å)
  O1 H2
O10.9732
H20.9732

picture of Hydroxyl radical state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.278      
2 H 0.278      


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 -1.854 1.854
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -6.747 0.000 0.000
y 0.000 -5.457 0.000
z 0.000 0.000 -4.650
Traceless
 xyz
x -1.693 0.000 0.000
y 0.000 0.241 0.000
z 0.000 0.000 1.452
Polar
3z2-r22.904
x2-y2-1.289
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.513 0.000 0.000
y 0.000 0.482 0.000
z 0.000 0.000 0.987


<r2> (average value of r2) Å2
<r2> 4.351
(<r2>)1/2 2.086