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

using model chemistry: MP2=FULL/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 MP2=FULL/6-31G(2df,p)
 hartrees
Energy at 0K-2645.931085
Energy at 298.15K-2645.935075
HF Energy-2645.456469
Nuclear repulsion energy95.052688
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 MP2=FULL/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' 3820 3590 94.25      
2 A' 1215 1142 52.88      
3 A' 698 656 14.53      

Unscaled Zero Point Vibrational Energy (zpe) 2866.3 cm-1
Scaled (by 0.9399) Zero Point Vibrational Energy (zpe) 2694.0 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 MP2=FULL/6-31G(2df,p)
ABC
20.43765 0.36612 0.35967

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 -0.920 1.634 0.000
O2 0.021 1.422 0.000
Br3 0.021 -0.372 0.000

Atom - Atom Distances (Å)
  H1 O2 Br3
H10.96502.2156
O20.96501.7936
Br32.21561.7936

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 102.691
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability