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

using model chemistry: CISD/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 CISD/6-31G
 hartrees
Energy at 0K-5252.441631
Energy at 298.15K-5252.447469
HF Energy-5252.159099
Nuclear repulsion energy437.043780
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 CISD/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 1804 1692 333.59      
2 A1 395 371 10.03      
3 A1 175 164 0.01      
4 B1 510 478 7.04      
5 B2 725 680 455.38      
6 B2 347 326 2.02      

Unscaled Zero Point Vibrational Energy (zpe) 1977.8 cm-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 1854.8 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 CISD/6-31G
ABC
0.19656 0.03993 0.03319

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.804
O2 0.000 0.000 2.003
Br3 0.000 1.636 -0.298
Br4 0.000 -1.636 -0.298

Atom - Atom Distances (Å)
  C1 O2 Br3 Br4
C11.19891.97201.9720
O21.19892.82272.8227
Br31.97202.82273.2711
Br41.97202.82273.2711

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 123.965 O2 C1 Br4 123.965
Br3 C1 Br4 112.069
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability