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 COBr2 (Carbonic dibromide)

using model chemistry: CCSD/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCSD/cc-pVDZ
 hartrees
Energy at 0K-5258.080965
Energy at 298.15K-5258.086903
HF Energy-5257.491799
Nuclear repulsion energy444.636685
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/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 A1 1906 1806 319.70      
2 A1 431 408 7.35      
3 A1 184 174 0.14      
4 B1 526 498 3.97      
5 B2 774 734 452.14      
6 B2 357 338 1.66      

Unscaled Zero Point Vibrational Energy (zpe) 2089.0 cm-1
Scaled (by 0.9473) Zero Point Vibrational Energy (zpe) 1978.9 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/cc-pVDZ
ABC
0.20523 0.04118 0.03430

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.782
O2 0.000 0.000 1.962
Br3 0.000 1.610 -0.291
Br4 0.000 -1.610 -0.291

Atom - Atom Distances (Å)
  C1 O2 Br3 Br4
C11.17941.93551.9355
O21.17942.76942.7694
Br31.93552.76943.2209
Br41.93552.76943.2209

picture of Carbonic dibromide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 C1 Br3 123.689 O2 C1 Br4 123.689
Br3 C1 Br4 112.622
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability