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All results from a given calculation for ClO (Monochlorine monoxide)

using model chemistry: PBEPBE/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 PBEPBE/3-21G*
 hartrees
Energy at 0K-532.519523
Energy at 298.15K 
HF Energy-532.519523
Nuclear repulsion energy42.963182
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 PBEPBE/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 751 716 16.77 9.61 0.39 0.56

Unscaled Zero Point Vibrational Energy (zpe) 375.4 cm-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 358.0 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 PBEPBE/3-21G*
B
0.54740

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 -1.139
Cl2 0.000 0.000 0.536

Atom - Atom Distances (Å)
  O1 Cl2
O11.6751
Cl21.6751

picture of Monochlorine monoxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.237      
2 Cl 0.237      


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 1.083 1.083
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.841 0.000 0.000
y 0.000 -16.665 0.000
z 0.000 0.000 -16.900
Traceless
 xyz
x -1.059 0.000 0.000
y 0.000 0.705 0.000
z 0.000 0.000 0.353
Polar
3z2-r20.706
x2-y2-1.176
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.887 0.000 0.000
y 0.000 1.024 0.000
z 0.000 0.000 3.108


<r2> (average value of r2) Å2
<r2> 25.967
(<r2>)1/2 5.096