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

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

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/6-31+G**
 hartrees
Energy at 0K-75.701729
Energy at 298.15K-75.701475
HF Energy-75.701729
Nuclear repulsion energy4.338716
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/6-31+G**
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 3758 3578 19.86      

Unscaled Zero Point Vibrational Energy (zpe) 1878.7 cm-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 1788.9 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/6-31+G**
B
18.67620

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

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 -0.867

Atom - Atom Distances (Å)
  O1 H2
O10.9757
H20.9757

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/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.356      
2 H 0.356      


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 -1.889 1.889
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -5.542 0.000 0.000
y 0.000 -6.891 0.000
z 0.000 0.000 -4.656
Traceless
 xyz
x 0.231 0.000 0.000
y 0.000 -1.792 0.000
z 0.000 0.000 1.560
Polar
3z2-r23.121
x2-y21.349
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.531 0.000 0.000
y 0.000 0.676 0.000
z 0.000 0.000 0.983


<r2> (average value of r2) Å2
<r2> 4.404
(<r2>)1/2 2.099