return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: ROHF/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B1
Energy calculated at ROHF/aug-cc-pVTZ
 hartrees
Energy at 0K-609.062399
Energy at 298.15K 
HF Energy-609.062399
Nuclear repulsion energy114.195497
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 ROHF/aug-cc-pVTZ
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 1134 1134 24.97      
2 A1 543 543 26.52      
3 B2 1314 1314 232.86      

Unscaled Zero Point Vibrational Energy (zpe) 1494.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1494.9 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 ROHF/aug-cc-pVTZ
ABC
1.71301 0.35782 0.29599

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROHF/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.000 0.000 0.372
O2 0.000 1.214 -0.395
O3 0.000 -1.214 -0.395

Atom - Atom Distances (Å)
  Cl1 O2 O3
Cl11.43591.4359
O21.43592.4271
O31.43592.4271

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 115.379
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl 1.283      
2 O -0.641      
3 O -0.641      


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 2.268 2.268
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.515 0.000 0.000
y 0.000 -26.974 0.002
z 0.000 0.002 -22.204
Traceless
 xyz
x 3.074 0.000 0.000
y 0.000 -5.114 0.002
z 0.000 0.002 2.040
Polar
3z2-r24.081
x2-y25.459
xy0.000
xz0.000
yz0.002


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


<r2> (average value of r2) Å2
<r2> 43.136
(<r2>)1/2 6.568