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All results from a given calculation for HOBr (Hypobromous acid)

using model chemistry: PBEPBE/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at PBEPBE/cc-pVDZ
 hartrees
Energy at 0K-2649.434863
Energy at 298.15K-2649.438799
HF Energy-2649.434863
Nuclear repulsion energy91.077317
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/cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3606 3585 58.92      
2 A' 1132 1126 41.05      
3 A' 607 603 2.98      

Unscaled Zero Point Vibrational Energy (zpe) 2672.2 cm-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 2656.7 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/cc-pVDZ
ABC
19.20232 0.33517 0.32942

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 -0.946 1.672 0.000
O2 0.022 1.495 0.000
Br3 0.022 -0.389 0.000

Atom - Atom Distances (Å)
  H1 O2 Br3
H10.98462.2777
O20.98461.8840
Br32.27771.8840

picture of Hypobromous acid state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H1 O2 Br3 100.391
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 H 0.193      
2 O -0.301      
3 Br 0.108      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.522 -0.108 0.000 1.526
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.486 -2.953 0.000
y -2.953 -21.438 0.000
z 0.000 0.000 -24.665
Traceless
 xyz
x 0.565 -2.953 0.000
y -2.953 2.138 0.000
z 0.000 0.000 -2.703
Polar
3z2-r2-5.405
x2-y2-1.048
xy-2.953
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.134 -0.253 0.000
y -0.253 4.090 0.000
z 0.000 0.000 1.697


<r2> (average value of r2) Å2
<r2> 41.170
(<r2>)1/2 6.416