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

using model chemistry: CCSD/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 CCSD/6-311G**
 hartrees
Energy at 0K-2648.115870
Energy at 298.15K-2648.119811
HF Energy-2647.766980
Nuclear repulsion energy92.052118
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/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' 3879 3879 69.65      
2 A' 1186 1186 36.81      
3 A' 605 605 2.82      

Unscaled Zero Point Vibrational Energy (zpe) 2834.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2834.6 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/6-311G**
ABC
20.35956 0.34179 0.33615

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 -0.920 1.677 0.000
O2 0.021 1.478 0.000
Br3 0.021 -0.386 0.000

Atom - Atom Distances (Å)
  H1 O2 Br3
H10.96212.2675
O20.96211.8641
Br32.26751.8641

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 101.924
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability