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

using model chemistry: SVWN/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at SVWN/TZVP
 hartrees
Energy at 0K-992.900177
Energy at 298.15K-992.900721
HF Energy-992.900177
Nuclear repulsion energy137.005650
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 SVWN/TZVP
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 656 649 0.56      
2 A1 280 277 0.04      
3 B2 612 605 56.15      

Unscaled Zero Point Vibrational Energy (zpe) 773.7 cm-1
Scaled (by 0.9885) Zero Point Vibrational Energy (zpe) 764.8 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 SVWN/TZVP
ABC
1.45980 0.11677 0.10812

See section I.F.4 to change rotational constant units
Geometric Data calculated at SVWN/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.762
Cl2 0.000 1.437 -0.179
Cl3 0.000 -1.437 -0.179

Atom - Atom Distances (Å)
  O1 Cl2 Cl3
O11.71791.7179
Cl21.71792.8735
Cl31.71792.8735

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 113.507
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at SVWN/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.267      
2 Cl 0.133      
3 Cl 0.133      


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 -0.849 0.849
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -31.092 0.000 0.000
y 0.000 -26.865 0.000
z 0.000 0.000 -30.504
Traceless
 xyz
x -2.407 0.000 0.000
y 0.000 3.933 0.000
z 0.000 0.000 -1.526
Polar
3z2-r2-3.052
x2-y2-4.227
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.905 0.000 0.000
y 0.000 7.121 0.000
z 0.000 0.000 2.861


<r2> (average value of r2) Å2
<r2> 94.346
(<r2>)1/2 9.713