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: CCSD(T)=FULL/aug-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 CCSD(T)=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-3107.185326
Energy at 298.15K 
HF Energy-3106.623519
Nuclear repulsion energy224.940006
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 CCSD(T)=FULL/aug-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' 662 643        
2 A' 563 547        
3 A' 232 225        

Unscaled Zero Point Vibrational Energy (zpe) 728.3 cm-1
Scaled (by 0.9712) Zero Point Vibrational Energy (zpe) 707.3 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 CCSD(T)=FULL/aug-cc-pVDZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 1.027 0.000
Br2 -0.846 -0.652 0.000
Cl3 1.743 0.859 0.000

Atom - Atom Distances (Å)
  O1 Br2 Cl3
O11.88001.7508
Br21.88002.9980
Cl31.75082.9980

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 111.277
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability