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

using model chemistry: LSDA/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at LSDA/6-31G
 hartrees
Energy at 0K-992.751676
Energy at 298.15K-992.752149
Nuclear repulsion energy128.978712
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 LSDA/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 A1 619 607 0.34      
2 A1 248 243 0.10      
3 B2 607 595 99.77      

Unscaled Zero Point Vibrational Energy (zpe) 736.8 cm-1
Scaled (by 0.9797) Zero Point Vibrational Energy (zpe) 721.9 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 LSDA/6-31G
ABC
1.26648 0.10399 0.09610

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.819
Cl2 0.000 1.522 -0.193
Cl3 0.000 -1.522 -0.193

Atom - Atom Distances (Å)
  O1 Cl2 Cl3
O11.82771.8277
Cl21.82773.0449
Cl31.82773.0449

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 112.818
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.406      
2 Cl 0.203      
3 Cl 0.203      


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 -0.822 0.822
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -30.958 0.000 0.000
y 0.000 -26.991 0.000
z 0.000 0.000 -30.335
Traceless
 xyz
x -2.295 0.000 0.000
y 0.000 3.656 0.000
z 0.000 0.000 -1.360
Polar
3z2-r2-2.721
x2-y2-3.967
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.152 0.000 0.000
y 0.000 7.857 0.000
z 0.000 0.000 2.380


<r2> (average value of r2) Å2
<r2> 0.000
(<r2>)1/2 0.000