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

using model chemistry: CCD/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-5253.073895
Energy at 298.15K-5253.079831
HF Energy-5252.524120
Nuclear repulsion energy445.956327
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/6-31+G**
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 1895 1786 334.59      
2 A1 425 400 7.53      
3 A1 183 172 0.26      
4 B1 539 508 3.00      
5 B2 762 718 449.17      
6 B2 365 344 0.73      

Unscaled Zero Point Vibrational Energy (zpe) 2083.9 cm-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 1963.6 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/6-31+G**
ABC
0.20868 0.04125 0.03444

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.766
O2 0.000 0.000 1.949
Br3 0.000 1.609 -0.288
Br4 0.000 -1.609 -0.288

Atom - Atom Distances (Å)
  C1 O2 Br3 Br4
C11.18341.92361.9236
O21.18342.75602.7560
Br31.92362.75603.2182
Br41.92362.75603.2182

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 123.228 O2 C1 Br4 123.228
Br3 C1 Br4 113.544
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability