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All results from a given calculation for BrOCl (Bromine hypochlorite)

using model chemistry: MP2/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/3-21G*
 hartrees
Energy at 0K-3092.388378
Energy at 298.15K 
HF Energy-3091.992621
Nuclear repulsion energy222.459154
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 MP2/3-21G*
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' 656 624 7.64      
2 A' 547 521 1.20      
3 A' 233 222 0.23      

Unscaled Zero Point Vibrational Energy (zpe) 718.4 cm-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 683.5 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 MP2/3-21G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 1.062 0.000
Br2 -0.862 -0.638 0.000
Cl3 1.775 0.814 0.000

Atom - Atom Distances (Å)
  O1 Br2 Cl3
O11.90601.7923
Br21.90603.0111
Cl31.79233.0111

picture of Bromine hypochlorite state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Br2 O1 Cl3 108.972
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability