return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP2=FULL/TZVP

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/TZVP
 hartrees
Energy at 0K-2648.338762
Energy at 298.15K-2648.342715
HF Energy-2647.820425
Nuclear repulsion energy92.624911
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/TZVP
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' 3796 3616 80.13      
2 A' 1156 1102 39.94      
3 A' 631 601 10.55      

Unscaled Zero Point Vibrational Energy (zpe) 2791.7 cm-1
Scaled (by 0.9527) Zero Point Vibrational Energy (zpe) 2659.7 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/TZVP
ABC
20.07457 0.34668 0.34079

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 -0.927 1.668 0.000
O2 0.022 1.468 0.000
Br3 0.022 -0.383 0.000

Atom - Atom Distances (Å)
  H1 O2 Br3
H10.96912.2599
O20.96911.8507
Br32.25991.8507

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 101.950
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability