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

using model chemistry: CCD/6-31G*

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/6-31G*
 hartrees
Energy at 0K-2645.572159
Energy at 298.15K-2645.576113
HF Energy-2645.258563
Nuclear repulsion energy91.909525
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/6-31G*
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' 3748 3548 67.66      
2 A' 1249 1182 53.05      
3 A' 625 592 4.13      

Unscaled Zero Point Vibrational Energy (zpe) 2811.3 cm-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 2660.9 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/6-31G*
ABC
19.88216 0.34128 0.33553

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 -0.923 1.708 0.000
O2 0.021 1.474 0.000
Br3 0.021 -0.386 0.000

Atom - Atom Distances (Å)
  H1 O2 Br3
H10.97322.2971
O20.97321.8598
Br32.29711.8598

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 103.920
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability