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

using model chemistry: MP2/aug-cc-pVDZ

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/aug-cc-pVDZ
 hartrees
Energy at 0K-5258.120458
Energy at 298.15K-5258.126380
HF Energy-5257.504901
Nuclear repulsion energy446.294427
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/aug-cc-pVDZ
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 1785 1712 282.39      
2 A1 434 416 8.79      
3 A1 187 179 0.41      
4 B1 512 491 1.28      
5 B2 749 719 471.89      
6 B2 351 336 3.44      

Unscaled Zero Point Vibrational Energy (zpe) 2008.9 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 1926.5 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/aug-cc-pVDZ
ABC
0.20386 0.04173 0.03464

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.778
O2 0.000 0.000 1.971
Br3 0.000 1.600 -0.292
Br4 0.000 -1.600 -0.292

Atom - Atom Distances (Å)
  C1 O2 Br3 Br4
C11.19321.92451.9245
O21.19322.77132.7713
Br31.92452.77133.1998
Br41.92452.77133.1998

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 123.764 O2 C1 Br4 123.764
Br3 C1 Br4 112.471
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability