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

using model chemistry: MP4/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP4/6-311G**
 hartrees
Energy at 0K-3107.117345
Energy at 298.15K 
HF Energy-3106.602048
Nuclear repulsion energy223.217947
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 MP4/6-311G**
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' 613 595        
2 A' 515 499        
3 A' 228 221        

Unscaled Zero Point Vibrational Energy (zpe) 677.9 cm-1
Scaled (by 0.9697) Zero Point Vibrational Energy (zpe) 657.4 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 MP4/6-311G**
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 1.033 0.000
Br2 -0.848 -0.667 0.000
Cl3 1.745 0.888 0.000

Atom - Atom Distances (Å)
  O1 Br2 Cl3
O11.89961.7514
Br21.89963.0237
Cl31.75143.0237

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 111.763
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability