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

using model chemistry: CCD/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 CCD/TZVP
 hartrees
Energy at 0K-2648.258377
Energy at 298.15K-2648.262334
HF Energy-2647.820960
Nuclear repulsion energy92.845383
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/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' 3868 3667 74.38      
2 A' 1192 1130 36.68      
3 A' 631 598 6.71      

Unscaled Zero Point Vibrational Energy (zpe) 2845.4 cm-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 2697.4 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/TZVP
ABC
20.46290 0.34816 0.34233

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 -0.918 1.678 0.000
O2 0.021 1.463 0.000
Br3 0.021 -0.382 0.000

Atom - Atom Distances (Å)
  H1 O2 Br3
H10.96372.2644
O20.96371.8458
Br32.26441.8458

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 102.857
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability