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

using model chemistry: QCISD/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD/6-31G**
 hartrees
Energy at 0K-5253.044874
Energy at 298.15K-5253.050776
HF Energy-5252.490061
Nuclear repulsion energy444.694270
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 QCISD/6-31G**
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 1892 1781 281.07      
2 A1 423 398 7.10      
3 A1 187 176 0.17      
4 B1 518 488 4.57      
5 B2 760 716 447.69      
6 B2 347 327 1.65      

Unscaled Zero Point Vibrational Energy (zpe) 2063.5 cm-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 1942.5 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 QCISD/6-31G**
ABC
0.20292 0.04138 0.03437

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.788
O2 0.000 0.000 1.972
Br3 0.000 1.606 -0.293
Br4 0.000 -1.606 -0.293

Atom - Atom Distances (Å)
  C1 O2 Br3 Br4
C11.18471.93611.9361
O21.18472.77722.7772
Br31.93612.77723.2130
Br41.93612.77723.2130

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 123.929 O2 C1 Br4 123.929
Br3 C1 Br4 112.142
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability