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

using model chemistry: B2PLYP=FULL/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B2PLYP=FULL/6-311G*
 hartrees
Energy at 0K-2649.522640
Energy at 298.15K-2649.526583
HF Energy-2649.293482
Nuclear repulsion energy91.845537
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 B2PLYP=FULL/6-311G*
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' 3764 3764 54.95      
2 A' 1217 1217 48.30      
3 A' 606 606 3.78      

Unscaled Zero Point Vibrational Energy (zpe) 2793.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2793.3 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 B2PLYP=FULL/6-311G*
ABC
20.52213 0.34032 0.33477

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 -0.917 1.710 0.000
O2 0.021 1.479 0.000
Br3 0.021 -0.387 0.000

Atom - Atom Distances (Å)
  H1 O2 Br3
H10.96662.2973
O20.96661.8660
Br32.29731.8660

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 103.808
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability