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

using model chemistry: CCD/6-31G*

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/6-31G*
 hartrees
Energy at 0K-5253.035675
Energy at 298.15K-5253.041592
HF Energy-5252.490847
Nuclear repulsion energy445.541401
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/6-31G*
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 1934 1831 297.29      
2 A1 426 403 7.32      
3 A1 188 178 0.17      
4 B1 524 496 4.59      
5 B2 772 731 442.52      
6 B2 355 336 1.20      

Unscaled Zero Point Vibrational Energy (zpe) 2099.4 cm-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 1987.1 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/6-31G*
ABC
0.20463 0.04147 0.03448

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.785
O2 0.000 0.000 1.964
Br3 0.000 1.605 -0.292
Br4 0.000 -1.605 -0.292

Atom - Atom Distances (Å)
  C1 O2 Br3 Br4
C11.17951.93251.9325
O21.17952.76852.7685
Br31.93252.76853.2098
Br41.93252.76853.2098

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 123.850 O2 C1 Br4 123.850
Br3 C1 Br4 112.301
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability