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

using model chemistry: B3PW91/6-31G(2df,p)

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 B3PW91/6-31G(2df,p)
 hartrees
Energy at 0K-75.704616
Energy at 298.15K-75.704363
HF Energy-75.704616
Nuclear repulsion energy4.347703
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 B3PW91/6-31G(2df,p)
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 3740 3596 6.92      

Unscaled Zero Point Vibrational Energy (zpe) 1870.1 cm-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 1797.9 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 B3PW91/6-31G(2df,p)
B
18.75365

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31G(2df,p)

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 -0.866

Atom - Atom Distances (Å)
  O1 H2
O10.9737
H20.9737

picture of Hydroxyl radical state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.336      
2 H 0.336      


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 -1.631 1.631
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -6.382 0.000 0.000
y 0.000 -5.268 0.000
z 0.000 0.000 -4.390
Traceless
 xyz
x -1.553 0.000 0.000
y 0.000 0.118 0.000
z 0.000 0.000 1.435
Polar
3z2-r22.870
x2-y2-1.114
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.576 0.000 0.000
y 0.000 0.591 0.000
z 0.000 0.000 1.002


<r2> (average value of r2) Å2
<r2> 4.182
(<r2>)1/2 2.045