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All results from a given calculation for BrOO (Bromine dioxide)

using model chemistry: G3B3

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A"
Energy calculated at G3B3
 hartrees
Energy at 0K-2723.767987
Energy at 298.15K-2723.762940
HF Energy-2724.165531
Nuclear repulsion energy133.709696
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/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 A' 1590 1527 185.94 9.19 0.57 0.73
2 A' 308 295 1.08 10.00 0.53 0.69
3 A' 99 96 1.47 0.22 0.61 0.76

Unscaled Zero Point Vibrational Energy (zpe) 998.4 cm-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 958.7 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/6-31G*
ABC
2.40350 0.09874 0.09485

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 0.000 0.847 0.000
O2 0.475 -1.478 0.000
O3 -0.475 -2.229 0.000

Atom - Atom Distances (Å)
  Br1 O2 O3
Br12.37313.1125
O22.37311.2107
O33.11251.2107

picture of Bromine dioxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Br1 O2 O3 117.612
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Br -0.066      
2 O 0.021      
3 O 0.045      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.019 -1.049 0.000 1.049
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


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> 103.062
(<r2>)1/2 10.152