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

using model chemistry: B3LYPultrafine/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 B3LYPultrafine/6-31G*
 hartrees
Energy at 0K-995.478358
Energy at 298.15K-995.478920
Nuclear repulsion energy136.036713
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 B3LYPultrafine/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 653 625 0.15      
2 A1 292 279 0.09      
3 B2 642 615 27.55      

Unscaled Zero Point Vibrational Energy (zpe) 793.2 cm-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 759.9 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 B3LYPultrafine/6-31G*
ABC
1.39576 0.11593 0.10704

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.780
Cl2 0.000 1.442 -0.183
Cl3 0.000 -1.442 -0.183

Atom - Atom Distances (Å)
  O1 Cl2 Cl3
O11.73401.7340
Cl21.73402.8838
Cl31.73402.8838

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 112.513
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.431      
2 Cl 0.216      
3 Cl 0.216      


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 -0.755 0.755
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -30.624 0.000 0.000
y 0.000 -26.452 0.000
z 0.000 0.000 -29.880
Traceless
 xyz
x -2.458 0.000 0.000
y 0.000 3.800 0.000
z 0.000 0.000 -1.342
Polar
3z2-r2-2.684
x2-y2-4.172
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.976 0.000 0.000
y 0.000 6.638 0.000
z 0.000 0.000 2.729


<r2> (average value of r2) Å2
<r2> 94.803
(<r2>)1/2 9.737