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All results from a given calculation for BrOBr (Bromine oxide)

using model chemistry: TPSSh/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at TPSSh/6-31+G**
 hartrees
Energy at 0K-5218.307255
Energy at 298.15K-5218.313397
HF Energy-5218.307255
Nuclear repulsion energy365.877396
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 TPSSh/6-31+G**
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 527 508 3.25      
2 A1 173 167 0.17      
3 B2 591 569 10.69      

Unscaled Zero Point Vibrational Energy (zpe) 646.0 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 621.7 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 TPSSh/6-31+G**
ABC
1.13035 0.04356 0.04194

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.888
Br2 0.000 1.579 -0.101
Br3 0.000 -1.579 -0.101

Atom - Atom Distances (Å)
  O1 Br2 Br3
O11.86321.8632
Br21.86323.1574
Br31.86323.1574

picture of Bromine oxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Br2 O1 Br3 115.838
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.279      
2 Br 0.139      
3 Br 0.139      


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 -0.936 0.936
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 4.601 0.000 0.000
y 0.000 10.604 0.000
z 0.000 0.000 5.029


<r2> (average value of r2) Å2
<r2> 204.247
(<r2>)1/2 14.292