return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP2/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-3107.068263
Energy at 298.15K 
HF Energy-3106.605706
Nuclear repulsion energy224.649291
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/cc-pVDZ
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' 676 644 1.40      
2 A' 549 523 0.31      
3 A' 238 227 0.28      

Unscaled Zero Point Vibrational Energy (zpe) 731.4 cm-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 696.7 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/cc-pVDZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 1.034 0.000
Br2 -0.844 -0.658 0.000
Cl3 1.737 0.868 0.000

Atom - Atom Distances (Å)
  O1 Br2 Cl3
O11.89091.7446
Br21.89092.9976
Cl31.74462.9976

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 111.020
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability