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

using model chemistry: CISD/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 CISD/6-31G*
 hartrees
Energy at 0K-5252.963914
Energy at 298.15K-5252.969893
HF Energy-5252.491907
Nuclear repulsion energy448.357205
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 CISD/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 1982 1835 347.47      
2 A1 443 410 6.82      
3 A1 194 180 0.18      
4 B1 545 505 5.72      
5 B2 798 739 482.26      
6 B2 367 340 0.73      

Unscaled Zero Point Vibrational Energy (zpe) 2164.8 cm-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 2004.1 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 CISD/6-31G*
ABC
0.20802 0.04193 0.03489

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.776
O2 0.000 0.000 1.949
Br3 0.000 1.596 -0.289
Br4 0.000 -1.596 -0.289

Atom - Atom Distances (Å)
  C1 O2 Br3 Br4
C11.17251.91901.9190
O21.17252.74892.7489
Br31.91902.74893.1921
Br41.91902.74893.1921

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 123.726 O2 C1 Br4 123.726
Br3 C1 Br4 112.548
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability