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

using model chemistry: MP2/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/6-31G
 hartrees
Energy at 0K-5252.468072
Energy at 298.15K-5252.473821
HF Energy-5252.155981
Nuclear repulsion energy433.651955
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 MP2/6-31G
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 1686 1613 267.33      
2 A1 377 361 16.01      
3 A1 171 164 0.04      
4 B1 490 469 4.68      
5 B2 675 646 484.27      
6 B2 325 311 11.94      

Unscaled Zero Point Vibrational Energy (zpe) 1862.1 cm-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 1781.6 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 MP2/6-31G
ABC
0.18934 0.03966 0.03279

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.823
O2 0.000 0.000 2.039
Br3 0.000 1.641 -0.304
Br4 0.000 -1.641 -0.304

Atom - Atom Distances (Å)
  C1 O2 Br3 Br4
C11.21581.99071.9907
O21.21582.86032.8603
Br31.99072.86033.2821
Br41.99072.86033.2821

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 124.479 O2 C1 Br4 124.479
Br3 C1 Br4 111.042
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability