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

using model chemistry: ROHF/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at ROHF/3-21G
 hartrees
Energy at 0K-5194.449436
Energy at 298.15K-5194.455751
HF Energy-5194.449436
Nuclear repulsion energy366.195864
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/3-21G
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 556 505 0.03      
2 A1 204 185 0.22      
3 B2 829 752 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 794.4 cm-1
Scaled (by 0.907) Zero Point Vibrational Energy (zpe) 720.5 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/3-21G
ABC
1.26146 0.04298 0.04156

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROHF/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.861
Br2 0.000 1.576 -0.098
Br3 0.000 -1.576 -0.098

Atom - Atom Distances (Å)
  O1 Br2 Br3
O11.84531.8453
Br21.84533.1528
Br31.84533.1528

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 117.359
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.640      
2 Br 0.320      
3 Br 0.320      


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 -1.674 1.674
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -41.878 0.000 0.000
y 0.000 -35.679 0.000
z 0.000 0.000 -42.410
Traceless
 xyz
x -2.833 0.000 0.000
y 0.000 6.465 0.000
z 0.000 0.000 -3.631
Polar
3z2-r2-7.262
x2-y2-6.199
xy0.000
xz0.000
yz0.000


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> 205.538
(<r2>)1/2 14.337