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

using model chemistry: CID/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CID/6-311G*
 hartrees
Energy at 0K-5257.990525
Energy at 298.15K-5257.996537
HF Energy-5257.481065
Nuclear repulsion energy448.389643
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 CID/6-311G*
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 1988 1847 395.10      
2 A1 451 419 7.40      
3 A1 191 177 0.20      
4 B1 550 511 5.77      
5 B2 815 757 518.58      
6 B2 379 352 0.99      

Unscaled Zero Point Vibrational Energy (zpe) 2186.2 cm-1
Scaled (by 0.9291) Zero Point Vibrational Energy (zpe) 2031.2 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 CID/6-311G*
ABC
0.21266 0.04157 0.03477

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.766
O2 0.000 0.000 1.928
Br3 0.000 1.603 -0.286
Br4 0.000 -1.603 -0.286

Atom - Atom Distances (Å)
  C1 O2 Br3 Br4
C11.16191.91741.9174
O21.16192.73342.7334
Br31.91742.73343.2059
Br41.91742.73343.2059

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 123.280 O2 C1 Br4 123.280
Br3 C1 Br4 113.441
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability