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

using model chemistry: MP2/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/3-21G
 hartrees
Energy at 0K-5232.481352
Energy at 298.15K-5232.487126
HF Energy-5232.173149
Nuclear repulsion energy429.977782
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 MP2/3-21G
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 1735 1656 228.16      
2 A1 380 363 14.16      
3 A1 169 161 0.01      
4 B1 499 476 4.30      
5 B2 689 658 488.32      
6 B2 329 314 7.42      

Unscaled Zero Point Vibrational Energy (zpe) 1900.5 cm-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 1814.0 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 MP2/3-21G
ABC
0.19052 0.03862 0.03211

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.826
O2 0.000 0.000 2.031
Br3 0.000 1.663 -0.303
Br4 0.000 -1.663 -0.303

Atom - Atom Distances (Å)
  C1 O2 Br3 Br4
C11.20492.00992.0099
O21.20492.86572.8657
Br32.00992.86573.3259
Br42.00992.86573.3259

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 124.170 O2 C1 Br4 124.170
Br3 C1 Br4 111.660
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability