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

using model chemistry: CCD/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-2645.606616
Energy at 298.15K-2645.610572
HF Energy-2645.284556
Nuclear repulsion energy92.213200
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/6-31+G**
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' 3869 3645 83.60      
2 A' 1210 1140 43.65      
3 A' 631 594 8.37      

Unscaled Zero Point Vibrational Energy (zpe) 2854.6 cm-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 2689.9 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/6-31+G**
ABC
20.37780 0.34331 0.33762

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 -0.920 1.697 0.000
O2 0.021 1.473 0.000
Br3 0.021 -0.385 0.000

Atom - Atom Distances (Å)
  H1 O2 Br3
H10.96802.2852
O20.96801.8583
Br32.28521.8583

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 103.370
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability