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

using model chemistry: PBEPBE/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 PBEPBE/6-31+G**
 hartrees
Energy at 0K-75.653435
Energy at 298.15K-75.653182
HF Energy-75.653435
Nuclear repulsion energy4.283834
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 PBEPBE/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 3605 3564 7.25      

Unscaled Zero Point Vibrational Energy (zpe) 1802.5 cm-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 1781.9 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 PBEPBE/6-31+G**
B
18.20670

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.110
H2 0.000 0.000 -0.878

Atom - Atom Distances (Å)
  O1 H2
O10.9882
H20.9882

picture of Hydroxyl radical state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.338      
2 H 0.338      


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 -1.823 1.823
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -5.639 0.000 0.000
y 0.000 -7.062 0.000
z 0.000 0.000 -4.768
Traceless
 xyz
x 0.276 0.000 0.000
y 0.000 -1.859 0.000
z 0.000 0.000 1.583
Polar
3z2-r23.165
x2-y21.424
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.547 0.000 0.000
y 0.000 0.787 0.000
z 0.000 0.000 1.054


<r2> (average value of r2) Å2
<r2> 4.505
(<r2>)1/2 2.123