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All results from a given calculation for OClO (Chlorine dioxide)

using model chemistry: B3LYP/cc-pV(D+d)Z

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B1
Energy calculated at B3LYP/cc-pV(D+d)Z
 hartrees
Energy at 0K-610.462592
Energy at 298.15K 
HF Energy-610.462592
Nuclear repulsion energy108.818767
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 B3LYP/cc-pV(D+d)Z
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 915 915 12.71 48.59 0.24 0.39
2 A1 429 429 19.57 5.73 0.70 0.82
3 B2 1065 1065 64.10 12.34 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1204.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1204.9 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 B3LYP/cc-pV(D+d)Z
ABC
1.72416 0.31457 0.26603

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/cc-pV(D+d)Z

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.000 0.000 0.371
O2 0.000 1.294 -0.394
O3 0.000 -1.294 -0.394

Atom - Atom Distances (Å)
  Cl1 O2 O3
Cl11.50351.5035
O21.50352.5886
O31.50352.5886

picture of Chlorine dioxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 Cl1 O3 118.829
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pV(D+d)Z Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl 0.743      
2 O -0.371      
3 O -0.371      


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 1.994 1.994
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.221 0.000 0.000
y 0.000 -26.343 0.000
z 0.000 0.000 -21.570
Traceless
 xyz
x 2.735 0.000 0.000
y 0.000 -4.948 0.000
z 0.000 0.000 2.213
Polar
3z2-r24.425
x2-y25.122
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.288 0.000 0.000
y 0.000 4.953 0.000
z 0.000 0.000 1.952


<r2> (average value of r2) Å2
<r2> 46.020
(<r2>)1/2 6.784