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All results from a given calculation for COBr2 (Carbonic dibromide)

using model chemistry: CCSD(T)/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(T)/cc-pVDZ
 hartrees
Energy at 0K-5258.101963
Energy at 298.15K-5258.107856
HF Energy-5257.490762
Nuclear repulsion energy443.105909
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)/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 1863 1824        
2 A1 421 412        
3 A1 180 177        
4 B1 515 504        
5 B2 749 733        
6 B2 346 339        

Unscaled Zero Point Vibrational Energy (zpe) 2037.4 cm-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 1994.3 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)/cc-pVDZ
ABC
0.20270 0.04099 0.03409

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.789
O2 0.000 0.000 1.973
Br3 0.000 1.614 -0.293
Br4 0.000 -1.614 -0.293

Atom - Atom Distances (Å)
  C1 O2 Br3 Br4
C11.18491.94311.9431
O21.18492.78262.7826
Br31.94312.78263.2285
Br41.94312.78263.2285

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 123.824 O2 C1 Br4 123.824
Br3 C1 Br4 112.352
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability