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

using model chemistry: MP4/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP4/3-21G
 hartrees
Energy at 0K-5232.507687
Energy at 298.15K-5232.513389
HF Energy-5232.170975
Nuclear repulsion energy426.697059
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 MP4/3-21G
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 1684 1633        
2 A1 361 350        
3 A1 163 158        
4 B1 483 469        
5 B2 666 646        
6 B2 314 304        

Unscaled Zero Point Vibrational Energy (zpe) 1835.0 cm-1
Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 1779.6 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 MP4/3-21G
ABC
0.18733 0.03806 0.03163

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.835
O2 0.000 0.000 2.047
Br3 0.000 1.675 -0.306
Br4 0.000 -1.675 -0.306

Atom - Atom Distances (Å)
  C1 O2 Br3 Br4
C11.21242.02672.0267
O21.21242.88842.8884
Br32.02672.88843.3505
Br42.02672.88843.3505

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 124.247 O2 C1 Br4 124.247
Br3 C1 Br4 111.506
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability