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

using model chemistry: mPW1PW91/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at mPW1PW91/6-31G
 hartrees
Energy at 0K-5218.522351
Energy at 298.15K-5218.528500
HF Energy-5218.522351
Nuclear repulsion energy356.178154
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 mPW1PW91/6-31G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 518 491 0.02      
2 A1 174 165 0.25      
3 B2 614 582 15.28      

Unscaled Zero Point Vibrational Energy (zpe) 653.2 cm-1
Scaled (by 0.9466) Zero Point Vibrational Energy (zpe) 618.3 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 mPW1PW91/6-31G
ABC
1.01078 0.04164 0.04000

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.962
Br2 0.000 1.601 -0.110
Br3 0.000 -1.601 -0.110

Atom - Atom Distances (Å)
  O1 Br2 Br3
O11.92691.9269
Br21.92693.2029
Br31.92693.2029

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 112.424
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.554      
2 Br 0.277      
3 Br 0.277      


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 -1.447 1.447
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -42.300 0.000 0.000
y 0.000 -36.159 0.000
z 0.000 0.000 -42.148
Traceless
 xyz
x -3.146 0.000 0.000
y 0.000 6.065 0.000
z 0.000 0.000 -2.919
Polar
3z2-r2-5.838
x2-y2-6.141
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.233 0.000 0.000
y 0.000 8.980 0.000
z 0.000 0.000 2.743


<r2> (average value of r2) Å2
<r2> 212.884
(<r2>)1/2 14.591