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

using model chemistry: CCSD=FULL/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 CCSD=FULL/6-31G(2df,p)
 hartrees
Energy at 0K-2645.945042
Energy at 298.15K-2645.949031
HF Energy-2645.456711
Nuclear repulsion energy95.006346
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 CCSD=FULL/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' 3868 3642 83.53      
2 A' 1232 1160 50.87      
3 A' 692 651 11.19      

Unscaled Zero Point Vibrational Energy (zpe) 2895.6 cm-1
Scaled (by 0.9416) Zero Point Vibrational Energy (zpe) 2726.5 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 CCSD=FULL/6-31G(2df,p)
ABC
20.77738 0.36551 0.35919

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 -0.913 1.649 0.000
O2 0.021 1.424 0.000
Br3 0.021 -0.373 0.000

Atom - Atom Distances (Å)
  H1 O2 Br3
H10.96142.2273
O20.96141.7963
Br32.22731.7963

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 103.561
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability