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

using model chemistry: MP4/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP4/cc-pVDZ
 hartrees
Energy at 0K-2648.115258
Energy at 298.15K-2648.119191
HF Energy-2647.765821
Nuclear repulsion energy91.184583
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 MP4/cc-pVDZ
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' 3767 3642        
2 A' 1173 1134        
3 A' 594 574        

Unscaled Zero Point Vibrational Energy (zpe) 2766.6 cm-1
Scaled (by 0.9669) Zero Point Vibrational Energy (zpe) 2675.0 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 MP4/cc-pVDZ
ABC
19.64440 0.33553 0.32990

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 -0.936 1.674 0.000
O2 0.022 1.494 0.000
Br3 0.022 -0.389 0.000

Atom - Atom Distances (Å)
  H1 O2 Br3
H10.97442.2743
O20.97441.8828
Br32.27431.8828

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 100.649
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability