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

using model chemistry: CID/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 CID/6-311G*
 hartrees
Energy at 0K-2648.072431
Energy at 298.15K-2648.076401
HF Energy-2647.760618
Nuclear repulsion energy93.089682
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/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' 3925 3647 64.59      
2 A' 1267 1177 47.29      
3 A' 648 602 4.81      

Unscaled Zero Point Vibrational Energy (zpe) 2920.2 cm-1
Scaled (by 0.9291) Zero Point Vibrational Energy (zpe) 2713.1 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/6-311G*
ABC
21.22824 0.34970 0.34403

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 -0.903 1.707 0.000
O2 0.021 1.457 0.000
Br3 0.021 -0.382 0.000

Atom - Atom Distances (Å)
  H1 O2 Br3
H10.95682.2840
O20.95681.8393
Br32.28401.8393

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 105.120
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability