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

using model chemistry: PBEPBE/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at PBEPBE/6-31G(2df,p)
 hartrees
Energy at 0K-995.026148
Energy at 298.15K-995.026669
Nuclear repulsion energy136.565935
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 PBEPBE/6-31G(2df,p)
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 643 636 0.44      
2 A1 281 278 0.05      
3 B2 587 581 43.56      

Unscaled Zero Point Vibrational Energy (zpe) 755.2 cm-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 747.5 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 PBEPBE/6-31G(2df,p)
ABC
1.41354 0.11670 0.10780

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.775
Cl2 0.000 1.437 -0.182
Cl3 0.000 -1.437 -0.182

Atom - Atom Distances (Å)
  O1 Cl2 Cl3
O11.72671.7267
Cl21.72672.8743
Cl31.72672.8743

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 112.672
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.204      
2 Cl 0.102      
3 Cl 0.102      


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 -0.489 0.489
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -30.508 0.000 0.000
y 0.000 -26.645 0.000
z 0.000 0.000 -29.490
Traceless
 xyz
x -2.440 0.000 0.000
y 0.000 3.354 0.000
z 0.000 0.000 -0.914
Polar
3z2-r2-1.828
x2-y2-3.863
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.929 0.000 0.000
y 0.000 7.489 0.000
z 0.000 0.000 3.445


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