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

using model chemistry: QCISD(T)/cc-pVTZ

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(T)/cc-pVTZ
 hartrees
Energy at 0K-5258.570171
Energy at 298.15K-5258.576095
HF Energy-5257.681346
Nuclear repulsion energy447.277720
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(T)/cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 1839 1744        
2 A1 432 410        
3 A1 181 172        
4 B1 521 495        
5 B2 760 721        
6 B2 353 335        

Unscaled Zero Point Vibrational Energy (zpe) 2043.0 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 1938.0 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 QCISD(T)/cc-pVTZ
ABC
0.20628 0.04178 0.03475

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.777
O2 0.000 0.000 1.958
Br3 0.000 1.599 -0.290
Br4 0.000 -1.599 -0.290

Atom - Atom Distances (Å)
  C1 O2 Br3 Br4
C11.18081.92241.9224
O21.18082.75882.7588
Br31.92242.75883.1976
Br41.92242.75883.1976

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 123.729 O2 C1 Br4 123.729
Br3 C1 Br4 112.543
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability