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

using model chemistry: CBS-Q

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CBS-Q
 hartrees
Energy at 0K-5258.923474
Energy at 298.15K-5258.918203
HF Energy-5252.665277
Nuclear repulsion energy452.038525
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 CBS-Q
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 2079 2079 490.18      
2 A1 472 472 6.62      
3 A1 199 199 0.11      
4 B1 580 580 10.64      
5 B2 864 864 548.96      
6 B2 397 397 0.03      

Unscaled Zero Point Vibrational Energy (zpe) 2295.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2295.4 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 CBS-Q
ABC
0.20465 0.04252 0.03520

See section I.F.4 to change rotational constant units
Geometric Data calculated at CBS-Q

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.763
O2 0.000 0.000 1.914
Br3 0.000 1.586 -0.284
Br4 0.000 -1.586 -0.284

Atom - Atom Distances (Å)
  C1 O2 Br3 Br4
C11.15161.90071.9007
O21.15162.71112.7111
Br31.90072.71113.1727
Br41.90072.71113.1727

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 123.424 O2 C1 Br4 123.424
Br3 C1 Br4 113.153
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability