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

using model chemistry: QCISD(T)/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 QCISD(T)/6-31G*
 hartrees
Energy at 0K-3104.560614
Energy at 298.15K 
HF Energy-3104.082330
Nuclear repulsion energy223.971694
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 QCISD(T)/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' 655 628        
2 A' 537 516        
3 A' 233 223        

Unscaled Zero Point Vibrational Energy (zpe) 712.4 cm-1
Scaled (by 0.9593) Zero Point Vibrational Energy (zpe) 683.4 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 QCISD(T)/6-31G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 1.037 0.000
Br2 -0.842 -0.668 0.000
Cl3 1.733 0.887 0.000

Atom - Atom Distances (Å)
  O1 Br2 Cl3
O11.90181.7391
Br21.90183.0077
Cl31.73913.0077

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 111.319
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability