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

using model chemistry: CID/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CID/3-21G*
 hartrees
Energy at 0K-2635.479154
Energy at 298.15K-2635.483127
HF Energy-2635.234050
Nuclear repulsion energy91.512908
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 CID/3-21G*
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' 3525 3280 20.46      
2 A' 1238 1152 48.50      
3 A' 661 615 0.13      

Unscaled Zero Point Vibrational Energy (zpe) 2711.9 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 2523.4 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 CID/3-21G*
ABC
19.28516 0.33894 0.33308

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 -0.946 1.706 0.000
O2 0.022 1.483 0.000
Br3 0.022 -0.388 0.000

Atom - Atom Distances (Å)
  H1 O2 Br3
H10.99342.3065
O20.99341.8703
Br32.30651.8703

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 102.985
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability