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

using model chemistry: PBEPBEultrafine/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 PBEPBEultrafine/6-31G*
 hartrees
Energy at 0K-995.010220
Energy at 298.15K-995.010707
HF Energy-995.010220
Nuclear repulsion energy134.871862
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 PBEPBEultrafine/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 635 625 0.08      
2 A1 278 274 0.07      
3 B2 559 550 66.51      

Unscaled Zero Point Vibrational Energy (zpe) 736.3 cm-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 724.1 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 PBEPBEultrafine/6-31G*
ABC
1.38925 0.11363 0.10504

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.782
Cl2 0.000 1.456 -0.184
Cl3 0.000 -1.456 -0.184

Atom - Atom Distances (Å)
  O1 Cl2 Cl3
O11.74741.7474
Cl21.74742.9129
Cl31.74742.9129

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 112.920
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.403      
2 Cl 0.201      
3 Cl 0.201      


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 -0.661 0.661
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -30.668 0.000 0.000
y 0.000 -26.572 -0.001
z 0.000 -0.001 -29.767
Traceless
 xyz
x -2.498 0.000 0.000
y 0.000 3.646 -0.001
z 0.000 -0.001 -1.147
Polar
3z2-r2-2.294
x2-y2-4.096
xy0.000
xz0.000
yz-0.001


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.000 0.000 0.000
y 0.000 7.061 -0.005
z 0.000 -0.005 2.751


<r2> (average value of r2) Å2
<r2> 96.276
(<r2>)1/2 9.812