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

using model chemistry: BLYP/3-21G*

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/3-21G*
 hartrees
Energy at 0K-990.870110
Energy at 298.15K-990.870512
Nuclear repulsion energy130.037454
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/3-21G*
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 580 577 0.67      
2 A1 253 251 0.14      
3 B2 523 519 94.62      

Unscaled Zero Point Vibrational Energy (zpe) 678.0 cm-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 673.5 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 BLYP/3-21G*
ABC
1.27026 0.10603 0.09786

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.817
Cl2 0.000 1.508 -0.192
Cl3 0.000 -1.508 -0.192

Atom - Atom Distances (Å)
  O1 Cl2 Cl3
O11.81461.8146
Cl21.81463.0155
Cl31.81463.0155

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 112.382
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.251      
2 Cl 0.125      
3 Cl 0.125      


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 -0.590 0.590
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -30.677 0.000 0.000
y 0.000 -26.997 0.000
z 0.000 0.000 -29.802
Traceless
 xyz
x -2.278 0.000 0.000
y 0.000 3.243 0.000
z 0.000 0.000 -0.966
Polar
3z2-r2-1.931
x2-y2-3.681
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> 102.105
(<r2>)1/2 10.105