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

using model chemistry: B3LYPultrafine/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 B3LYPultrafine/6-31G**
 hartrees
Energy at 0K-535.292268
Energy at 298.15K 
HF Energy-535.292268
Nuclear repulsion energy44.435884
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 B3LYPultrafine/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 833 800 10.77 10.64 0.34 0.51

Unscaled Zero Point Vibrational Energy (zpe) 416.3 cm-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 400.0 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 B3LYPultrafine/6-31G**
B
0.58557

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/6-31G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 -1.101
Cl2 0.000 0.000 0.518

Atom - Atom Distances (Å)
  O1 Cl2
O11.6196
Cl21.6196

picture of Monochlorine monoxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.318      
2 Cl 0.318      


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 1.295 1.295
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.930 0.000 0.000
y 0.000 -16.687 0.000
z 0.000 0.000 -16.987
Traceless
 xyz
x -1.093 0.000 0.000
y 0.000 0.772 0.000
z 0.000 0.000 0.322
Polar
3z2-r20.643
x2-y2-1.244
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.166 0.000 0.000
y 0.000 1.217 0.000
z 0.000 0.000 3.310


<r2> (average value of r2) Å2
<r2> 25.013
(<r2>)1/2 5.001