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

using model chemistry: CCSD(T)/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCSD(T)/6-31G*
 hartrees
Energy at 0K-2645.582132
Energy at 298.15K-2645.586061
HF Energy-2645.257406
Nuclear repulsion energy91.095671
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 CCSD(T)/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 A' 3683 3543        
2 A' 1224 1178        
3 A' 588 566        

Unscaled Zero Point Vibrational Energy (zpe) 2747.3 cm-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 2643.2 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 CCSD(T)/6-31G*
ABC
19.59312 0.33507 0.32944

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 -0.938 1.691 0.000
O2 0.022 1.493 0.000
Br3 0.022 -0.390 0.000

Atom - Atom Distances (Å)
  H1 O2 Br3
H10.97962.2911
O20.97961.8829
Br32.29111.8829

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 101.635
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability