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

using model chemistry: LSDA/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at LSDA/6-31G(2df,p)
 hartrees
Energy at 0K-992.832215
Energy at 298.15K-992.832808
Nuclear repulsion energy139.544420
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 LSDA/6-31G(2df,p)
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 682 671 0.82      
2 A1 293 288 0.05      
3 B2 655 644 33.54      

Unscaled Zero Point Vibrational Energy (zpe) 814.9 cm-1
Scaled (by 0.984) Zero Point Vibrational Energy (zpe) 801.8 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 LSDA/6-31G(2df,p)
ABC
1.46624 0.12203 0.11266

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.761
Cl2 0.000 1.405 -0.179
Cl3 0.000 -1.405 -0.179

Atom - Atom Distances (Å)
  O1 Cl2 Cl3
O11.69071.6907
Cl21.69072.8108
Cl31.69072.8108

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 112.459
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.180      
2 Cl 0.090      
3 Cl 0.090      


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 -0.529 0.529
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -30.473 0.000 0.000
y 0.000 -26.639 0.000
z 0.000 0.000 -29.561
Traceless
 xyz
x -2.373 0.000 0.000
y 0.000 3.377 0.000
z 0.000 0.000 -1.005
Polar
3z2-r2-2.010
x2-y2-3.833
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.900 0.000 0.000
y 0.000 7.105 0.000
z 0.000 0.000 3.365


<r2> (average value of r2) Å2
<r2> 0.000
(<r2>)1/2 0.000