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

using model chemistry: QCISD(T)/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at QCISD(T)/6-31G(2df,p)
 hartrees
Energy at 0K-2645.875559
Energy at 298.15K-2645.879527
HF Energy-2645.455603
Nuclear repulsion energy93.904799
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 QCISD(T)/6-31G(2df,p)
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' 3820 3820        
2 A' 1215 1215        
3 A' 652 652        

Unscaled Zero Point Vibrational Energy (zpe) 2843.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2843.7 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 QCISD(T)/6-31G(2df,p)
ABC
20.42820 0.35676 0.35064

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 -0.919 1.663 0.000
O2 0.021 1.445 0.000
Br3 0.021 -0.378 0.000

Atom - Atom Distances (Å)
  H1 O2 Br3
H10.96562.2475
O20.96561.8230
Br32.24751.8230

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 103.063
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability