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

using model chemistry: PBE1PBE/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 PBE1PBE/cc-pVDZ
 hartrees
Energy at 0K-2649.518284
Energy at 298.15K-2649.522248
HF Energy-2649.518284
Nuclear repulsion energy92.714476
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 PBE1PBE/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' 3791 3645 87.79      
2 A' 1182 1136 39.88      
3 A' 649 624 4.05      

Unscaled Zero Point Vibrational Energy (zpe) 2810.9 cm-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 2702.7 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 PBE1PBE/cc-pVDZ
ABC
19.97004 0.34749 0.34155

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 -0.929 1.665 0.000
O2 0.022 1.466 0.000
Br3 0.022 -0.383 0.000

Atom - Atom Distances (Å)
  H1 O2 Br3
H10.97122.2577
O20.97121.8486
Br32.25771.8486

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 101.838
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 H 0.201      
2 O -0.331      
3 Br 0.130      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.577 -0.136 0.000 1.583
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.459 -3.064 0.000
y -3.064 -21.479 0.000
z 0.000 0.000 -24.647
Traceless
 xyz
x 0.604 -3.064 0.000
y -3.064 2.074 0.000
z 0.000 0.000 -2.679
Polar
3z2-r2-5.357
x2-y2-0.980
xy-3.064
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.068 -0.238 0.000
y -0.238 4.021 0.000
z 0.000 0.000 1.678


<r2> (average value of r2) Å2
<r2> 40.252
(<r2>)1/2 6.344