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

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

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCD/6-311G**
 hartrees
Energy at 0K-5258.071240
Energy at 298.15K-5258.077196
HF Energy-5257.480226
Nuclear repulsion energy445.677084
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 CCD/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 A1 1931 1844 335.80      
2 A1 434 414 7.78      
3 A1 185 176 0.21      
4 B1 528 504 4.32      
5 B2 785 750 478.00      
6 B2 365 349 1.71      

Unscaled Zero Point Vibrational Energy (zpe) 2113.2 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 2018.4 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 CCD/6-311G**
ABC
0.20923 0.04113 0.03437

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.773
O2 0.000 0.000 1.943
Br3 0.000 1.611 -0.288
Br4 0.000 -1.611 -0.288

Atom - Atom Distances (Å)
  C1 O2 Br3 Br4
C11.16991.92981.9298
O21.16992.75272.7527
Br31.92982.75273.2228
Br41.92982.75273.2228

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 123.383 O2 C1 Br4 123.383
Br3 C1 Br4 113.234
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability