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

using model chemistry: B97D3/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B97D3/6-311G**
 hartrees
Energy at 0K-995.542815
Energy at 298.15K-995.543232
HF Energy-995.542815
Nuclear repulsion energy133.662316
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 B97D3/6-311G**
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 590 581 0.04      
2 A1 273 269 0.15      
3 B2 490 483 75.90      

Unscaled Zero Point Vibrational Energy (zpe) 676.2 cm-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 666.6 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 B97D3/6-311G**
ABC
1.39015 0.11113 0.10290

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.781
Cl2 0.000 1.473 -0.184
Cl3 0.000 -1.473 -0.184

Atom - Atom Distances (Å)
  O1 Cl2 Cl3
O11.76081.7608
Cl21.76082.9455
Cl31.76082.9455

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 116.019
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.353      
2 Cl 0.176      
3 Cl 0.176      


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 -0.824 0.824
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -31.279 0.000 0.000
y 0.000 -26.905 0.000
z 0.000 0.000 -30.363
Traceless
 xyz
x -2.646 0.000 0.000
y 0.000 3.916 0.000
z 0.000 0.000 -1.271
Polar
3z2-r2-2.541
x2-y2-4.375
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.650 0.000 0.000
y 0.000 7.443 0.000
z 0.000 0.000 2.634


<r2> (average value of r2) Å2
<r2> 98.216
(<r2>)1/2 9.910