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

using model chemistry: ROHF/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 ROHF/6-31G**
 hartrees
Energy at 0K-5214.507791
Energy at 298.15K-5214.514129
HF Energy-5214.507791
Nuclear repulsion energy375.684630
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/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 602 514 5.01      
2 A1 209 179 0.18      
3 B2 798 682 19.34      

Unscaled Zero Point Vibrational Energy (zpe) 804.5 cm-1
Scaled (by 0.8546) Zero Point Vibrational Energy (zpe) 687.5 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/6-31G**
ABC
1.22053 0.04577 0.04411

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.875
Br2 0.000 1.528 -0.100
Br3 0.000 -1.528 -0.100

Atom - Atom Distances (Å)
  O1 Br2 Br3
O11.81241.8124
Br21.81243.0552
Br31.81243.0552

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 114.893
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.577      
2 Br 0.289      
3 Br 0.289      


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 -1.247 1.247
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -42.330 0.000 0.000
y 0.000 -35.478 0.000
z 0.000 0.000 -42.044
Traceless
 xyz
x -3.569 0.000 0.000
y 0.000 6.709 0.000
z 0.000 0.000 -3.140
Polar
3z2-r2-6.280
x2-y2-6.852
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> 195.133
(<r2>)1/2 13.969