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

using model chemistry: M06-2X/cc-pVQZ

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/cc-pVQZ
 hartrees
Energy at 0K-75.735954
Energy at 298.15K-75.735701
HF Energy-75.735954
Nuclear repulsion energy4.362108
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/cc-pVQZ
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 3755 3755 20.58      

Unscaled Zero Point Vibrational Energy (zpe) 1877.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1877.4 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/cc-pVQZ
B
18.87813

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

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 -0.863

Atom - Atom Distances (Å)
  O1 H2
O10.9705
H20.9705

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/cc-pVQZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.276      
2 H 0.276      


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 -1.702 1.702
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -6.707 0.000 0.000
y 0.000 -5.477 0.000
z 0.000 0.000 -4.598
Traceless
 xyz
x -1.670 0.000 0.000
y 0.000 0.176 0.000
z 0.000 0.000 1.495
Polar
3z2-r22.989
x2-y2-1.231
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.767 0.000 0.000
y 0.000 0.699 0.000
z 0.000 0.000 1.130


<r2> (average value of r2) Å2
<r2> 4.331
(<r2>)1/2 2.081