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

using model chemistry: B3LYP/3-21G

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 B3LYP/3-21G
 hartrees
Energy at 0K-75.303138
Energy at 298.15K-75.302885
HF Energy-75.303138
Nuclear repulsion energy4.159514
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 B3LYP/3-21G
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 3252 3138 14.48      

Unscaled Zero Point Vibrational Energy (zpe) 1625.9 cm-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 1568.8 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 B3LYP/3-21G
B
17.16529

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/3-21G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.113
H2 0.000 0.000 -0.905

Atom - Atom Distances (Å)
  O1 H2
O11.0178
H21.0178

picture of Hydroxyl radical state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.327      
2 H 0.327      


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 -1.786 1.786
CHELPG        
AIM        
ESP 0.000 0.000 -1.784 1.784


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -6.108 0.000 0.000
y 0.000 -5.086 0.000
z 0.000 0.000 -4.351
Traceless
 xyz
x -1.389 0.000 0.000
y 0.000 0.143 0.000
z 0.000 0.000 1.246
Polar
3z2-r22.492
x2-y2-1.022
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.085 0.000 0.000
y 0.000 0.274 0.000
z 0.000 0.000 0.909


<r2> (average value of r2) Å2
<r2> 4.157
(<r2>)1/2 2.039