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

using model chemistry: ROMP2/6-311+G(3df,2pd)

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 ROMP2/6-311+G(3df,2pd)
 hartrees
Energy at 0K-75.620316
Energy at 298.15K-75.620063
HF Energy-75.413884
Nuclear repulsion energy4.378055
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 ROMP2/6-311+G(3df,2pd)
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 3833 3833        

Unscaled Zero Point Vibrational Energy (zpe) 1916.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1916.5 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 ROMP2/6-311+G(3df,2pd)
B
19.03216

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/6-311+G(3df,2pd)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.107
H2 0.000 0.000 -0.859

Atom - Atom Distances (Å)
  O1 H2
O10.9666
H20.9666

picture of Hydroxyl radical state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROMP2/6-311+G(3df,2pd) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.179      
2 H 0.179      


Electric dipole moments


Electric Quadrupole moment
Quadrupole components in D Å


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


<r2> (average value of r2) Å2
<r2> 4.303
(<r2>)1/2 2.074