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

using model chemistry: B2PLYP=FULL/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 B2PLYP=FULL/6-31G**
 hartrees
Energy at 0K-2646.930614
Energy at 298.15K-2646.934563
HF Energy-2646.819898
Nuclear repulsion energy92.015796
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/6-31G**
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' 3801 3801 65.96      
2 A' 1194 1194 48.99      
3 A' 623 623 5.08      

Unscaled Zero Point Vibrational Energy (zpe) 2808.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2808.9 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 B2PLYP=FULL/6-31G**
ABC
19.98712 0.34189 0.33614

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 -0.928 1.675 0.000
O2 0.022 1.478 0.000
Br3 0.022 -0.386 0.000

Atom - Atom Distances (Å)
  H1 O2 Br3
H10.97022.2693
O20.97021.8640
Br32.26931.8640

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 101.709
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability