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

using model chemistry: HSEh1PBE/6-31G**

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 HSEh1PBE/6-31G**
 hartrees
Energy at 0K-535.073033
Energy at 298.15K 
HF Energy-535.073033
Nuclear repulsion energy44.929153
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 HSEh1PBE/6-31G**
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 866 826 12.09 9.62 0.34 0.51

Unscaled Zero Point Vibrational Energy (zpe) 432.9 cm-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 413.1 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 HSEh1PBE/6-31G**
B
0.59865

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-31G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 -1.089
Cl2 0.000 0.000 0.513

Atom - Atom Distances (Å)
  O1 Cl2
O11.6018
Cl21.6018

picture of Monochlorine monoxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.324      
2 Cl 0.324      


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 1.267 1.267
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.928 0.000 0.000
y 0.000 -16.677 0.000
z 0.000 0.000 -16.972
Traceless
 xyz
x -1.103 0.000 0.000
y 0.000 0.773 0.000
z 0.000 0.000 0.330
Polar
3z2-r20.661
x2-y2-1.251
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.170 0.000 0.000
y 0.000 1.219 0.000
z 0.000 0.000 3.266


<r2> (average value of r2) Å2
<r2> 24.696
(<r2>)1/2 4.970