return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for OH (Hydroxyl radical)

using model chemistry: HF/SDD

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 HF/SDD
 hartrees
Energy at 0K-75.386311
Energy at 298.15K-75.386058
HF Energy-75.386311
Nuclear repulsion energy4.361853
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 HF/SDD
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 3855 3471 1.60      

Unscaled Zero Point Vibrational Energy (zpe) 1927.4 cm-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 1735.4 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 HF/SDD
B
18.87592

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/SDD

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
O10.9706
H20.9706

picture of Hydroxyl radical state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/SDD Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.387      
2 H 0.387      


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 -2.190 2.190
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -6.572 0.000 0.000
y 0.000 -5.314 0.000
z 0.000 0.000 -4.600
Traceless
 xyz
x -1.615 0.000 0.000
y 0.000 0.272 0.000
z 0.000 0.000 1.343
Polar
3z2-r22.687
x2-y2-1.258
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.160 0.000 0.000
y 0.000 0.334 0.000
z 0.000 0.000 0.885


<r2> (average value of r2) Å2
<r2> 4.270
(<r2>)1/2 2.066