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All results from a given calculation for Cl2O (Dichlorine monoxide)

using model chemistry: BLYP/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at BLYP/6-311G**
 hartrees
Energy at 0K-995.530210
Energy at 298.15K-995.530592
Nuclear repulsion energy131.723587
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 BLYP/6-311G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 575 573 0.02      
2 A1 261 260 0.21      
3 B2 477 475 84.97      

Unscaled Zero Point Vibrational Energy (zpe) 656.4 cm-1
Scaled (by 0.9961) Zero Point Vibrational Energy (zpe) 653.8 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 BLYP/6-311G**
ABC
1.35072 0.10791 0.09993

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.793
Cl2 0.000 1.495 -0.187
Cl3 0.000 -1.495 -0.187

Atom - Atom Distances (Å)
  O1 Cl2 Cl3
O11.78671.7867
Cl21.78672.9890
Cl31.78672.9890

picture of Dichlorine monoxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 O1 Cl3 113.538
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.342      
2 Cl 0.171      
3 Cl 0.171      


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 -0.813 0.813
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -31.722 0.000 0.000
y 0.000 -27.243 0.000
z 0.000 0.000 -30.734
Traceless
 xyz
x -2.734 0.000 0.000
y 0.000 3.985 0.000
z 0.000 0.000 -1.251
Polar
3z2-r2-2.503
x2-y2-4.479
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.656 0.000 0.000
y 0.000 7.829 0.000
z 0.000 0.000 2.682


<r2> (average value of r2) Å2
<r2> 100.826
(<r2>)1/2 10.041