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

using model chemistry: LSDA/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at LSDA/6-31G(2df,p)
 hartrees
Energy at 0K-5212.918333
Energy at 298.15K-5212.924543
HF Energy-5212.918333
Nuclear repulsion energy378.005391
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 LSDA/6-31G(2df,p)
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 568 559 3.01      
2 A1 184 181 0.11      
3 B2 632 621 8.82      

Unscaled Zero Point Vibrational Energy (zpe) 691.5 cm-1
Scaled (by 0.984) Zero Point Vibrational Energy (zpe) 680.4 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 LSDA/6-31G(2df,p)
ABC
1.21334 0.04646 0.04474

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.878
Br2 0.000 1.516 -0.100
Br3 0.000 -1.516 -0.100

Atom - Atom Distances (Å)
  O1 Br2 Br3
O11.80431.8043
Br21.80433.0325
Br31.80433.0325

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 114.350
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.450      
2 Br 0.225      
3 Br 0.225      


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 -0.673 0.673
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -41.695 0.000 0.000
y 0.000 -36.556 0.000
z 0.000 0.000 -40.951
Traceless
 xyz
x -2.942 0.000 0.000
y 0.000 4.767 0.000
z 0.000 0.000 -1.825
Polar
3z2-r2-3.650
x2-y2-5.139
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.892 0.000 0.000
y 0.000 10.183 0.000
z 0.000 0.000 5.194


<r2> (average value of r2) Å2
<r2> 192.612
(<r2>)1/2 13.878