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

using model chemistry: LSDA/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at LSDA/3-21G*
 hartrees
Energy at 0K-2634.196536
Energy at 298.15K-2634.200503
HF Energy-2634.196536
Nuclear repulsion energy92.164692
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/3-21G*
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' 3328 3268 20.43      
2 A' 1148 1127 56.16      
3 A' 667 655 2.04      

Unscaled Zero Point Vibrational Energy (zpe) 2571.1 cm-1
Scaled (by 0.982) Zero Point Vibrational Energy (zpe) 2524.8 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/3-21G*
ABC
18.31145 0.34502 0.33864

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 -0.970 1.672 0.000
O2 0.023 1.471 0.000
Br3 0.023 -0.384 0.000

Atom - Atom Distances (Å)
  H1 O2 Br3
H11.01292.2832
O21.01291.8551
Br32.28321.8551

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 101.444
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 H 0.374      
2 O -0.453      
3 Br 0.079      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.765 0.034 0.000 1.766
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.993 -3.365 0.000
y -3.365 -21.095 0.000
z 0.000 0.000 -24.186
Traceless
 xyz
x 0.648 -3.365 0.000
y -3.365 1.995 0.000
z 0.000 0.000 -2.642
Polar
3z2-r2-5.284
x2-y2-0.898
xy-3.365
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.153 -0.312 0.000
y -0.312 3.733 0.000
z 0.000 0.000 1.571


<r2> (average value of r2) Å2
<r2> 40.238
(<r2>)1/2 6.343