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

using model chemistry: CCD/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCD/6-31G(2df,p)
 hartrees
Energy at 0K-2645.858806
Energy at 298.15K-2645.862793
HF Energy-2645.456466
Nuclear repulsion energy94.622514
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 CCD/6-31G(2df,p)
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' 3883 3678 85.85      
2 A' 1237 1172 52.36      
3 A' 687 650 11.62      

Unscaled Zero Point Vibrational Energy (zpe) 2903.2 cm-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 2749.9 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 CCD/6-31G(2df,p)
ABC
20.77718 0.36236 0.35615

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 -0.912 1.665 0.000
O2 0.021 1.433 0.000
Br3 0.021 -0.375 0.000

Atom - Atom Distances (Å)
  H1 O2 Br3
H10.96172.2434
O20.96171.8077
Br32.24341.8077

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 103.982
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability