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

using model chemistry: B97D3/TZVP

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 B97D3/TZVP
 hartrees
Energy at 0K-75.722202
Energy at 298.15K-75.721949
HF Energy-75.722202
Nuclear repulsion energy4.316258
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 B97D3/TZVP
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 3608 3556 3.42      

Unscaled Zero Point Vibrational Energy (zpe) 1804.2 cm-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 1778.2 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 B97D3/TZVP
B
18.48335

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/TZVP

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.109
H2 0.000 0.000 -0.872

Atom - Atom Distances (Å)
  O1 H2
O10.9808
H20.9808

picture of Hydroxyl radical state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.263      
2 H 0.263      


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 -1.780 1.780
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -6.738 0.000 0.000
y 0.000 -5.407 0.000
z 0.000 0.000 -4.658
Traceless
 xyz
x -1.705 0.000 0.000
y 0.000 0.291 0.000
z 0.000 0.000 1.415
Polar
3z2-r22.829
x2-y2-1.331
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.536 0.000 0.000
y 0.000 0.474 0.000
z 0.000 0.000 1.042


<r2> (average value of r2) Å2
<r2> 4.353
(<r2>)1/2 2.086