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

using model chemistry: mPW1PW91/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at mPW1PW91/6-31G
 hartrees
Energy at 0K-995.411254
Energy at 298.15K-995.411783
Nuclear repulsion energy129.663844
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 mPW1PW91/6-31G
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 627 593 0.50      
2 A1 262 248 0.10      
3 B2 666 631 36.81      

Unscaled Zero Point Vibrational Energy (zpe) 777.7 cm-1
Scaled (by 0.9466) Zero Point Vibrational Energy (zpe) 736.2 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 mPW1PW91/6-31G
ABC
1.25531 0.10557 0.09738

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.822
Cl2 0.000 1.511 -0.193
Cl3 0.000 -1.511 -0.193

Atom - Atom Distances (Å)
  O1 Cl2 Cl3
O11.82061.8206
Cl21.82063.0220
Cl31.82063.0220

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 112.183
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.436      
2 Cl 0.218      
3 Cl 0.218      


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 -0.895 0.895
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -30.822 0.000 0.000
y 0.000 -26.976 0.000
z 0.000 0.000 -30.392
Traceless
 xyz
x -2.138 0.000 0.000
y 0.000 3.631 0.000
z 0.000 0.000 -1.494
Polar
3z2-r2-2.987
x2-y2-3.846
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.126 0.000 0.000
y 0.000 7.414 0.000
z 0.000 0.000 2.422


<r2> (average value of r2) Å2
<r2> 102.668
(<r2>)1/2 10.133