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

using model chemistry: MP2=FULL/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 MP2=FULL/6-31+G**
 hartrees
Energy at 0K-5253.130673
Energy at 298.15K-5253.136595
HF Energy-5252.522952
Nuclear repulsion energy447.414127
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=FULL/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 1806 1696 295.30      
2 A1 426 400 10.22      
3 A1 185 174 0.28      
4 B1 539 507 1.84      
5 B2 737 692 496.03      
6 B2 357 335 3.58      

Unscaled Zero Point Vibrational Energy (zpe) 2025.0 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 1901.9 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=FULL/6-31+G**
ABC
0.20616 0.04183 0.03477

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.767
O2 0.000 0.000 1.962
Br3 0.000 1.598 -0.290
Br4 0.000 -1.598 -0.290

Atom - Atom Distances (Å)
  C1 O2 Br3 Br4
C11.19451.91611.9161
O21.19452.76132.7613
Br31.91612.76133.1958
Br41.91612.76133.1958

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 123.496 O2 C1 Br4 123.496
Br3 C1 Br4 113.007
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability