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

using model chemistry: ROHF/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 ROHF/6-31G
 hartrees
Energy at 0K-534.184216
Energy at 298.15K 
HF Energy-534.184216
Nuclear repulsion energy41.099037
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 ROHF/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 785 703 6.38      

Unscaled Zero Point Vibrational Energy (zpe) 392.3 cm-1
Scaled (by 0.8953) Zero Point Vibrational Energy (zpe) 351.2 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 ROHF/6-31G
B
0.50093

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 -1.191
Cl2 0.000 0.000 0.560

Atom - Atom Distances (Å)
  O1 Cl2
O11.7511
Cl21.7511

picture of Monochlorine monoxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.248      
2 Cl 0.248      


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 0.681 0.681
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.341 0.000 0.000
y 0.000 -17.266 0.000
z 0.000 0.000 -17.685
Traceless
 xyz
x -0.865 0.000 0.000
y 0.000 0.747 0.000
z 0.000 0.000 0.118
Polar
3z2-r20.237
x2-y2-1.075
xy0.000
xz0.000
yz0.000


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


<r2> (average value of r2) Å2
<r2> 27.775
(<r2>)1/2 5.270