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

using model chemistry: CCD/6-311G**

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/6-311G**
 hartrees
Energy at 0K-2648.112923
Energy at 298.15K-2648.116873
HF Energy-2647.767303
Nuclear repulsion energy92.337979
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/6-311G**
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' 3904 3729 72.22      
2 A' 1195 1141 38.88      
3 A' 618 590 3.81      

Unscaled Zero Point Vibrational Energy (zpe) 2858.5 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 2730.2 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 CCD/6-311G**
ABC
20.46496 0.34399 0.33830

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 -0.918 1.676 0.000
O2 0.021 1.473 0.000
Br3 0.021 -0.385 0.000

Atom - Atom Distances (Å)
  H1 O2 Br3
H10.96072.2646
O20.96071.8579
Br32.26461.8579

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 102.189
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability