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

using model chemistry: MP2=FULL/aug-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 MP2=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-5258.681644
Energy at 298.15K-5258.687622
HF Energy-5257.684085
Nuclear repulsion energy452.986779
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 MP2=FULL/aug-cc-pVTZ
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 1825 1736 289.88      
2 A1 449 427 8.19      
3 A1 190 181 0.43      
4 B1 540 514 1.26      
5 B2 768 730 462.46      
6 B2 360 343 1.90      

Unscaled Zero Point Vibrational Energy (zpe) 2065.7 cm-1
Scaled (by 0.9514) Zero Point Vibrational Energy (zpe) 1965.3 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 MP2=FULL/aug-cc-pVTZ
ABC
0.20851 0.04311 0.03573

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/aug-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 1.952
Br3 0.000 1.565 -0.290
Br4 0.000 -1.565 -0.290

Atom - Atom Distances (Å)
  C1 O2 Br3 Br4
C11.17491.89451.8945
O21.17492.73432.7343
Br31.89452.73433.1309
Br41.89452.73433.1309

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 124.276 O2 C1 Br4 124.276
Br3 C1 Br4 111.448
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability