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

using model chemistry: mPW1PW91/6-31+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 mPW1PW91/6-31+G**
 hartrees
Energy at 0K-75.716903
Energy at 298.15K-75.716650
HF Energy-75.716903
Nuclear repulsion energy4.344195
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 mPW1PW91/6-31+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 3779 3597 14.36      

Unscaled Zero Point Vibrational Energy (zpe) 1889.4 cm-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 1798.4 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 mPW1PW91/6-31+G**
B
18.72340

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-31+G**

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
O10.9745
H20.9745

picture of Hydroxyl radical state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.346      
2 H 0.346      


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 -1.864 1.864
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -6.905 0.000 0.000
y 0.000 -5.525 0.000
z 0.000 0.000 -4.664
Traceless
 xyz
x -1.811 0.000 0.000
y 0.000 0.259 0.000
z 0.000 0.000 1.551
Polar
3z2-r23.102
x2-y2-1.380
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.704 0.000 0.000
y 0.000 0.522 0.000
z 0.000 0.000 0.988


<r2> (average value of r2) Å2
<r2> 4.403
(<r2>)1/2 2.098