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

using model chemistry: CCSD/aug-cc-pVTZ

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/aug-cc-pVTZ
 hartrees
Energy at 0K-2648.380130
Energy at 298.15K-2648.384107
HF Energy-2647.879690
Nuclear repulsion energy94.075516
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/aug-cc-pVTZ
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' 3841 3671 86.37      
2 A' 1208 1155 41.62      
3 A' 665 635 12.12      

Unscaled Zero Point Vibrational Energy (zpe) 2856.8 cm-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 2730.6 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/aug-cc-pVTZ
ABC
20.69709 0.35799 0.35190

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 -0.912 1.676 0.000
O2 0.021 1.440 0.000
Br3 0.021 -0.377 0.000

Atom - Atom Distances (Å)
  H1 O2 Br3
H10.96222.2546
O20.96221.8169
Br32.25461.8169

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 104.176
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability