return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for HOBr (Hypobromous acid)

using model chemistry: MP2/SDD

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/SDD
 hartrees
Energy at 0K-88.658940
Energy at 298.15K-88.662850
HF Energy-88.493380
Nuclear repulsion energy20.972950
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/SDD
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' 3538 3415 29.21      
2 A' 1150 1110 51.49      
3 A' 566 547 2.53      

Unscaled Zero Point Vibrational Energy (zpe) 2627.1 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 2536.0 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/SDD
ABC
19.64246 0.31086 0.30601

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/SDD

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 -0.938 1.811 0.000
O2 0.022 1.546 0.000
Br3 0.022 -0.405 0.000

Atom - Atom Distances (Å)
  H1 O2 Br3
H10.99632.4155
O20.99631.9508
Br32.41551.9508

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 105.463
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability