return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: PBEPBE/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 PBEPBE/STO-3G
 hartrees
Energy at 0K-5165.167427
Energy at 298.15K-5165.173609
HF Energy-5165.167427
Nuclear repulsion energy356.732779
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 PBEPBE/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 622 568 2.40      
2 A1 186 170 0.07      
3 B2 703 642 52.29      

Unscaled Zero Point Vibrational Energy (zpe) 755.5 cm-1
Scaled (by 0.9136) Zero Point Vibrational Energy (zpe) 690.2 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 PBEPBE/STO-3G
ABC
0.99203 0.04192 0.04022

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.971
Br2 0.000 1.596 -0.111
Br3 0.000 -1.596 -0.111

Atom - Atom Distances (Å)
  O1 Br2 Br3
O11.92821.9282
Br21.92823.1925
Br31.92823.1925

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 111.754
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.113      
2 Br 0.056      
3 Br 0.056      


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 -0.178 0.178
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -37.634 0.000 0.000
y 0.000 -35.976 0.000
z 0.000 0.000 -37.036
Traceless
 xyz
x -1.129 0.000 0.000
y 0.000 1.359 0.000
z 0.000 0.000 -0.231
Polar
3z2-r2-0.462
x2-y2-1.659
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.161 0.000 0.000
y 0.000 5.940 0.000
z 0.000 0.000 1.228


<r2> (average value of r2) Å2
<r2> 209.801
(<r2>)1/2 14.485