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

using model chemistry: HF/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 HF/TZVP
 hartrees
Energy at 0K-75.419786
Energy at 298.15K-75.419533
HF Energy-75.419786
Nuclear repulsion energy4.441300
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/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 4026 3658 23.78      

Unscaled Zero Point Vibrational Energy (zpe) 2013.1 cm-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 1829.1 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/TZVP
B
19.56980

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.106
H2 0.000 0.000 -0.847

Atom - Atom Distances (Å)
  O1 H2
O10.9532
H20.9532

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/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.266      
2 H 0.266      


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 -1.893 1.893
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -6.621 0.000 0.000
y 0.000 -5.319 0.000
z 0.000 0.000 -4.563
Traceless
 xyz
x -1.680 0.000 0.000
y 0.000 0.273 0.000
z 0.000 0.000 1.406
Polar
3z2-r22.813
x2-y2-1.302
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.475 0.000 0.000
y 0.000 0.449 0.000
z 0.000 0.000 0.902


<r2> (average value of r2) Å2
<r2> 4.243
(<r2>)1/2 2.060