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

using model chemistry: BLYP/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at BLYP/STO-3G
 hartrees
Energy at 0K-5165.856959
Energy at 298.15K-5165.863118
HF Energy-5165.856959
Nuclear repulsion energy354.095077
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 BLYP/STO-3G
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 607 561 2.18      
2 A1 184 170 0.05      
3 B2 682 631 50.78      

Unscaled Zero Point Vibrational Energy (zpe) 736.3 cm-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 681.2 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 BLYP/STO-3G
ABC
0.98216 0.04127 0.03960

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.976
Br2 0.000 1.609 -0.111
Br3 0.000 -1.609 -0.111

Atom - Atom Distances (Å)
  O1 Br2 Br3
O11.94161.9416
Br21.94163.2175
Br31.94163.2175

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 111.903
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.116      
2 Br 0.058      
3 Br 0.058      


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 -0.209 0.209
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -37.635 0.000 0.000
y 0.000 -35.822 0.000
z 0.000 0.000 -37.039
Traceless
 xyz
x -1.205 0.000 0.000
y 0.000 1.515 0.000
z 0.000 0.000 -0.310
Polar
3z2-r2-0.620
x2-y2-1.813
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.158 0.000 0.000
y 0.000 6.103 0.000
z 0.000 0.000 1.241


<r2> (average value of r2) Å2
<r2> 212.659
(<r2>)1/2 14.583